4-[(Z)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C9H7N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C9H7N5O2S |
| Smiles | [O-][N+](c1cccc(/C=N\N(C=NN2)C2=S)c1)=O |
| InChI | InChI=1S/C9H7N5O2S/c15-14(16)8-3-1-2-7(4-8)5-11-13-6-10-12-9(13)17/h1-6H,(H,12,17) |
| InChIK | LVLYPKMGNVLKPZ-UHFFFAOYSA-N |
| TotalMolweight | 249.254 |
| Molweight | 249.254 |
| MonoisotopicMass | 249.032045 |
| CLogP | 0.7269 |
| CLogS | -3.91 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 187.42 |
| Relative PSA | 0.51462 |
| PolarSurfaceArea | 117.9 |
| Druglikeness | -1.5296 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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