3-cyclohexyl-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C15H16N4Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-cyclohexyl-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-cyclohexyl-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H16N4Cl2S |
| Smiles | S=C(NN=C1C2CCCCC2)N1/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C15H16Cl2N4S/c16-12-7-6-11(13(17)8-12)9-18-21-14(19-20-15(21)22)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,20,22) |
| InChIK | AJOFRXAPINPAFG-UHFFFAOYSA-N |
| TotalMolweight | 355.292 |
| Molweight | 355.292 |
| MonoisotopicMass | 354.04727 |
| CLogP | 4.4326 |
| CLogS | -6.079 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 260.6 |
| Relative PSA | 0.25338 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -1.217 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 3-cyclohexyl-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-cyclohexyl-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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