4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C8H7N5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C8H7N5S |
| Smiles | S=C(NN=C1)N1/N=C\c1cnccc1 |
| InChI | InChI=1S/C8H7N5S/c14-8-12-10-6-13(8)11-5-7-2-1-3-9-4-7/h1-6H,(H,12,14) |
| InChIK | QALIVDMZJNBRPZ-UHFFFAOYSA-N |
| TotalMolweight | 205.245 |
| Molweight | 205.245 |
| MonoisotopicMass | 205.042215 |
| CLogP | 0.6476 |
| CLogS | -2.655 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 162.51 |
| Relative PSA | 0.47382 |
| PolarSurfaceArea | 84.97 |
| Druglikeness | 3.7645 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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