2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
Formula:C21H17N5OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide |
| MolecularFormula | C21H17N5OS2 |
| Smiles | O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C\c1cccs1 |
| InChI | InChI=1S/C21H17N5OS2/c27-19(23-22-14-18-12-7-13-28-18)15-29-21-25-24-20(16-8-3-1-4-9-16)26(21)17-10-5-2-6-11-17/h1-14H,15H2,(H,23,27) |
| InChIK | PPLNVKGCENJDNA-UHFFFAOYSA-N |
| TotalMolweight | 419.532 |
| Molweight | 419.532 |
| MonoisotopicMass | 419.08745 |
| CLogP | 4.3984 |
| CLogS | -8.426 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 320.42 |
| Relative PSA | 0.32042 |
| PolarSurfaceArea | 125.71 |
| Druglikeness | 6.7029 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide | 2 - 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
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