3-cyclohexyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C22H24N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-cyclohexyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-cyclohexyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C22H24N4OS |
| Smiles | S=C(NN=C1C2CCCCC2)N1/N=C\c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C22H24N4OS/c28-22-25-24-21(19-9-5-2-6-10-19)26(22)23-15-17-11-13-20(14-12-17)27-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16H2,(H,25,28) |
| InChIK | OGBFWWWIFVISIH-UHFFFAOYSA-N |
| TotalMolweight | 392.526 |
| Molweight | 392.526 |
| MonoisotopicMass | 392.167081 |
| CLogP | 4.5687 |
| CLogS | -5.948 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 313.28 |
| Relative PSA | 0.24269 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | -1.5712 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - 3-cyclohexyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-cyclohexyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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