4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C10H7N4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C10H7N4F3S |
| Smiles | FC(c1c(/C=N\N(C=NN2)C2=S)cccc1)(F)F |
| InChI | InChI=1S/C10H7F3N4S/c11-10(12,13)8-4-2-1-3-7(8)5-15-17-6-14-16-9(17)18/h1-6H,(H,16,18) |
| InChIK | HZQXQRJMRBLSOK-UHFFFAOYSA-N |
| TotalMolweight | 272.254 |
| Molweight | 272.254 |
| MonoisotopicMass | 272.03435 |
| CLogP | 2.4968 |
| CLogS | -4.228 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 193.21 |
| Relative PSA | 0.34175 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -3.4255 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
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