4-[(Z)-benzylideneamino]-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
Formula:C15H11N4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-benzylideneamino]-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-benzylideneamino]-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H11N4BrS |
| Smiles | S=C(NN=C1c(cc2)ccc2Br)N1/N=C\c1ccccc1 |
| InChI | InChI=1S/C15H11BrN4S/c16-13-8-6-12(7-9-13)14-18-19-15(21)20(14)17-10-11-4-2-1-3-5-11/h1-10H,(H,19,21) |
| InChIK | LTDHEZDSGOLLHR-UHFFFAOYSA-N |
| TotalMolweight | 359.25 |
| Molweight | 359.25 |
| MonoisotopicMass | 357.988777 |
| CLogP | 4.0202 |
| CLogS | -5.285 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 240.35 |
| Relative PSA | 0.27472 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 1.8015 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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