4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Formula:C18H13N5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C18H13N5S |
| Smiles | S=C(NN=C1c2ncccc2)N1/N=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C18H13N5S/c24-18-22-21-17(16-10-3-4-11-19-16)23(18)20-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H,(H,22,24) |
| InChIK | CAUHODLBUAUUDW-UHFFFAOYSA-N |
| TotalMolweight | 331.402 |
| Molweight | 331.402 |
| MonoisotopicMass | 331.089165 |
| CLogP | 3.5425 |
| CLogS | -5.286 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 255.08 |
| Relative PSA | 0.30187 |
| PolarSurfaceArea | 84.97 |
| Druglikeness | 3.5915 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
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