3-cyclohexyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C19H20N4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-cyclohexyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-cyclohexyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C19H20N4S |
| Smiles | S=C(NN=C1C2CCCCC2)N1/N=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C19H20N4S/c24-19-22-21-18(15-8-2-1-3-9-15)23(19)20-13-16-11-6-10-14-7-4-5-12-17(14)16/h4-7,10-13,15H,1-3,8-9H2,(H,22,24) |
| InChIK | WTNOMLFKTQRQHC-UHFFFAOYSA-N |
| TotalMolweight | 336.462 |
| Molweight | 336.462 |
| MonoisotopicMass | 336.140866 |
| CLogP | 4.415 |
| CLogS | -6.213 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 264.36 |
| Relative PSA | 0.24977 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -1.2517 |
| 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 | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 3-cyclohexyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-cyclohexyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
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