3-(2-bromophenyl)-4-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C15H9N5O2BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2-bromophenyl)-4-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(2-bromophenyl)-4-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H9N5O2BrClS |
| Smiles | [O-][N+](c(cc1)cc(/C=N\N(C(c(cccc2)c2Br)=NN2)C2=S)c1Cl)=O |
| InChI | InChI=1S/C15H9BrClN5O2S/c16-12-4-2-1-3-11(12)14-19-20-15(25)21(14)18-8-9-7-10(22(23)24)5-6-13(9)17/h1-8H,(H,20,25) |
| InChIK | PZRUDWTYLWYXFN-UHFFFAOYSA-N |
| TotalMolweight | 438.692 |
| Molweight | 438.692 |
| MonoisotopicMass | 436.934883 |
| CLogP | 3.7046 |
| CLogS | -6.481 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 279.44 |
| Relative PSA | 0.34515 |
| PolarSurfaceArea | 117.9 |
| Druglikeness | -3.3855 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(2-bromophenyl)-4-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-bromophenyl)-4-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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