Structure of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide (C13H11N5O3S)
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Chemical Formula | C13H11N5O3S |
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Molecular Weight | 317.32314 g/mol |
IUPAC Name | N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide |
SMILES String | Cn3c(=NC(=O)Cn1cncn1)sc4cc2OCOc2cc34 |
InChI | InChI=1S/C13H11N5O3S/c1-17-8-2-9-10(21-7-20-9)3-11(8)22-13(17)16-12(19)4-18-6-14-5-15-18/h2-3,5-6H,4,7H2,1H3/b16-13- |
InChIKey | SKTLNBYJBKEBOH-SSZFMOIBSA-N |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide molecule contains a total of 36 bond(s). There are 25 non-H bond(s), 13 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 11 aromatic bond(s), 3 five-membered ring(s), 1 six-membered ring(s), 2 nine-membered ring(s), 1 twelve-membered ring(s), 1 tertiary amine(s) (aromatic), 2 ether(s) (aromatic), 1 sulfide(s), and 1 Triazole(s). Images of the chemical structure of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide are given below:
The 2D chemical structure image of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide is provided here.
The N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide
The SMILES string of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide is Cn3c(=NC(=O)Cn1cncn1)sc4cc2OCOc2cc34, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide.
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Structure Data File (SDF/MOL File) of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide
The structure data file (SDF/MOL File) of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide is available for download in the SDF page of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide, which provides the information about the atoms, bonds, connectivity and coordinates of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide. The N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide
The molecular formula of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide is available in chemical formula page of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide
The molecular weight of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide is available in molecular weight page of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide
The N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide including the various registry numbers, if available:
None available.
N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide? |
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C13H11N5O3S |
How many atoms and what are the elements included the N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide molecule? |
33 atom(s) - 11 Hydrogen atom(s), 13 Carbon atom(s), 5 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide structure? |
36 bond(s) - 25 non-H bond(s), 13 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 11 aromatic bond(s), 3 five-membered ring(s), 1 six-membered ring(s), 2 nine-membered ring(s), 1 twelve-membered ring(s), 1 tertiary amine(s) (aromatic), 2 ether(s) (aromatic), 1 sulfide(s), and 1 Triazole(s) |
What’s the N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide’s molecular weight? |
317.32314 g/mol |
What’s the SMILES code of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide? |
Cn3c(=NC(=O)Cn1cncn1)sc4cc2OCOc2cc34 |
What’s the InChI string of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide? |
InChI=1S/C13H11N5O3S/c1-17-8-2-9-10(21-7-20-9)3-11(8)22-13(17)16-12(19)4-18-6-14-5-15-18/h2-3,5-6H,4,7H2,1H3/b16-13- |
What’s the InChIKey code of N-{12-methyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-11-ylidene}-2-(1H-1,2,4-triazol-1-yl)acetamide? |
SKTLNBYJBKEBOH-SSZFMOIBSA-N |