3-(3-bromophenyl)-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C15H10N4BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(3-bromophenyl)-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(3-bromophenyl)-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H10N4BrClS |
| Smiles | S=C(NN=C1c2cccc(Br)c2)N1/N=C\c(cc1)ccc1Cl |
| InChI | InChI=1S/C15H10BrClN4S/c16-12-3-1-2-11(8-12)14-19-20-15(22)21(14)18-9-10-4-6-13(17)7-5-10/h1-9H,(H,20,22) |
| InChIK | GYWAYECSTAPADX-UHFFFAOYSA-N |
| TotalMolweight | 393.695 |
| Molweight | 393.695 |
| MonoisotopicMass | 391.949804 |
| CLogP | 4.6262 |
| CLogS | -6.021 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 255.77 |
| Relative PSA | 0.25816 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 1.8245 |
| 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 | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 3-(3-bromophenyl)-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(3-bromophenyl)-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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