3-(4-chlorophenyl)-4-[(Z)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C14H10N5ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(4-chlorophenyl)-4-[(Z)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(4-chlorophenyl)-4-[(Z)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C14H10N5ClS |
| Smiles | S=C(NN=C1c(cc2)ccc2Cl)N1/N=C\c1ccncc1 |
| InChI | InChI=1S/C14H10ClN5S/c15-12-3-1-11(2-4-12)13-18-19-14(21)20(13)17-9-10-5-7-16-8-6-10/h1-9H,(H,19,21) |
| InChIK | JKOZDRUJLFEUAE-UHFFFAOYSA-N |
| TotalMolweight | 315.787 |
| Molweight | 315.787 |
| MonoisotopicMass | 315.034542 |
| CLogP | 2.9001 |
| CLogS | -4.392 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 235.9 |
| Relative PSA | 0.32641 |
| PolarSurfaceArea | 84.97 |
| Druglikeness | 3.6145 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-(4-chlorophenyl)-4-[(Z)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(4-chlorophenyl)-4-[(Z)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
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