3-cyclohexyl-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C21H22N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-cyclohexyl-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-cyclohexyl-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C21H22N4OS |
| Smiles | S=C(NN=C1C2CCCCC2)N1/N=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C21H22N4OS/c27-21-24-23-20(17-9-3-1-4-10-17)25(21)22-15-16-8-7-13-19(14-16)26-18-11-5-2-6-12-18/h2,5-8,11-15,17H,1,3-4,9-10H2,(H,24,27) |
| InChIK | WFIRVKGWCKVHRG-UHFFFAOYSA-N |
| TotalMolweight | 378.499 |
| Molweight | 378.499 |
| MonoisotopicMass | 378.151431 |
| CLogP | 4.6162 |
| CLogS | -6.904 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 299.52 |
| Relative PSA | 0.25384 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | -1.3627 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| StereoCon |
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