3-(2-bromophenyl)-4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Formula:C17H12N4BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2-bromophenyl)-4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(2-bromophenyl)-4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C17H12N4BrClS |
| Smiles | S=C(NN=C1c(cccc2)c2Br)N1/N=C\C(\Cl)=C\c1ccccc1 |
| InChI | InChI=1S/C17H12BrClN4S/c18-15-9-5-4-8-14(15)16-21-22-17(24)23(16)20-11-13(19)10-12-6-2-1-3-7-12/h1-11H,(H,22,24) |
| InChIK | HAKZMRHGSWHRFI-UHFFFAOYSA-N |
| TotalMolweight | 419.733 |
| Molweight | 419.733 |
| MonoisotopicMass | 417.965454 |
| CLogP | 4.5001 |
| CLogS | -6.268 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 280.48 |
| Relative PSA | 0.23542 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 2.1033 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 3-(2-bromophenyl)-4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-bromophenyl)-4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
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