3-cyclohexyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C16H17N4F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-cyclohexyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-cyclohexyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C16H17N4F3S |
| Smiles | FC(c1c(/C=N\N(C(C2CCCCC2)=NN2)C2=S)cccc1)(F)F |
| InChI | InChI=1S/C16H17F3N4S/c17-16(18,19)13-9-5-4-8-12(13)10-20-23-14(21-22-15(23)24)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,22,24) |
| InChIK | COPXCQXDBIJBRS-UHFFFAOYSA-N |
| TotalMolweight | 354.399 |
| Molweight | 354.399 |
| MonoisotopicMass | 354.1126 |
| CLogP | 4.0689 |
| CLogS | -5.385 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 259.22 |
| Relative PSA | 0.25473 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -8.4417 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| StereoCon |
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