3-cyclohexyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C21H22N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-cyclohexyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-cyclohexyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C21H22N4S |
| Smiles | S=C(NN=C1C2CCCCC2)N1/N=C\c(cc1)ccc1-c1ccccc1 |
| InChI | InChI=1S/C21H22N4S/c26-21-24-23-20(19-9-5-2-6-10-19)25(21)22-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,19H,2,5-6,9-10H2,(H,24,26) |
| InChIK | RZQLHDTZBLJPKZ-UHFFFAOYSA-N |
| TotalMolweight | 362.5 |
| Molweight | 362.5 |
| MonoisotopicMass | 362.156516 |
| CLogP | 4.8798 |
| CLogS | -6.693 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 289.52 |
| Relative PSA | 0.22807 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -1.2517 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| StereoCon |
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