4-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
Formula:C15H17N4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H17N4BrS |
| Smiles | S=C(NN=C1C2CCCCC2)N1/N=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C15H17BrN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,19,21) |
| InChIK | LKQFXUSTJXHWFW-UHFFFAOYSA-N |
| TotalMolweight | 365.298 |
| Molweight | 365.298 |
| MonoisotopicMass | 364.035727 |
| CLogP | 3.9458 |
| CLogS | -5.441 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 248.39 |
| Relative PSA | 0.26583 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -3.0417 |
| 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 | 7 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(3-bromophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
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