4-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
Formula:C15H16N4BrFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H16N4BrFS |
| Smiles | Fc(cc1)c(/C=N\N(C(C2CCCCC2)=NN2)C2=S)cc1Br |
| InChI | InChI=1S/C15H16BrFN4S/c16-12-6-7-13(17)11(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 | DMLFBPNQGNSCHZ-UHFFFAOYSA-N |
| TotalMolweight | 383.288 |
| Molweight | 383.288 |
| MonoisotopicMass | 382.026305 |
| CLogP | 4.0466 |
| CLogS | -5.755 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 254.74 |
| Relative PSA | 0.25921 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -4.3817 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.54545 |
| 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 - 4-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
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