3-(benzotriazol-1-ylmethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:C18H13N7S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-(benzotriazol-1-ylmethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.
| MolName | 3-(benzotriazol-1-ylmethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole |
| MolecularFormula | C18H13N7S |
| Smiles | C(c1nnc2sc(/C=C/c3ccccc3)nn12)n1nnc2c1cccc2 |
| InChI | InChI=1S/C18H13N7S/c1-2-6-13(7-3-1)10-11-17-22-25-16(20-21-18(25)26-17)12-24-15-9-5-4-8-14(15)19-23-24/h1-11H,12H2 |
| InChIK | ZNBAVSSBUHDALN-UHFFFAOYSA-N |
| TotalMolweight | 359.416 |
| Molweight | 359.416 |
| MonoisotopicMass | 359.095313 |
| CLogP | 1.9506 |
| CLogS | -1.33 |
| H Acceptors | 7 |
| TotalSurfaceArea | 271.83 |
| Relative PSA | 0.3312 |
| PolarSurfaceArea | 102.03 |
| Druglikeness | -0.43926 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 7 |
| StereoCon |
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1 - 3-(benzotriazol-1-ylmethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 2 - 3-(benzotriazol-1-ylmethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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