3-(benzimidazol-1-ylmethyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:C19H13N7O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(benzimidazol-1-ylmethyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.
| MolName | 3-(benzimidazol-1-ylmethyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole |
| MolecularFormula | C19H13N7O2S |
| Smiles | [O-][N+](c1ccc(/C=C/c(s2)nn3c2nnc3Cn2c(cccc3)c3nc2)cc1)=O |
| InChI | InChI=1S/C19H13N7O2S/c27-26(28)14-8-5-13(6-9-14)7-10-18-23-25-17(21-22-19(25)29-18)11-24-12-20-15-3-1-2-4-16(15)24/h1-10,12H,11H2 |
| InChIK | BUGFEYNFFKGJLN-UHFFFAOYSA-N |
| TotalMolweight | 403.425 |
| Molweight | 403.425 |
| MonoisotopicMass | 403.085143 |
| CLogP | 1.4437 |
| CLogS | -1.512 |
| H Acceptors | 9 |
| TotalSurfaceArea | 296.74 |
| Relative PSA | 0.36894 |
| PolarSurfaceArea | 134.96 |
| Druglikeness | -0.074054 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 6 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(benzimidazol-1-ylmethyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 2 - 3-(benzimidazol-1-ylmethyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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