3-cyclohexyl-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C15H18N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-cyclohexyl-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-cyclohexyl-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H18N4OS |
| Smiles | Oc1cccc(/C=N\N(C(C2CCCCC2)=NN2)C2=S)c1 |
| InChI | InChI=1S/C15H18N4OS/c20-13-8-4-5-11(9-13)10-16-19-14(17-18-15(19)21)12-6-2-1-3-7-12/h4-5,8-10,12,20H,1-3,6-7H2,(H,18,21) |
| InChIK | HOMCFZHDRYHTGR-UHFFFAOYSA-N |
| TotalMolweight | 302.401 |
| Molweight | 302.401 |
| MonoisotopicMass | 302.120131 |
| CLogP | 2.8749 |
| CLogS | -4.311 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 236.11 |
| Relative PSA | 0.33514 |
| PolarSurfaceArea | 92.31 |
| Druglikeness | -1.3062 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| StereoCon |
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