2-[(2-chlorophenyl)methyl]-4-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,4-triazole-3-thione
Formula:C16H12N4Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[(2-chlorophenyl)methyl]-4-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,4-triazole-3-thione is a drug-like molecule.
| MolName | 2-[(2-chlorophenyl)methyl]-4-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,4-triazole-3-thione |
| MolecularFormula | C16H12N4Cl2S |
| Smiles | S=C(N(Cc(cccc1)c1Cl)N=C1)N1/N=C\c(cccc1)c1Cl |
| InChI | InChI=1S/C16H12Cl2N4S/c17-14-7-3-1-5-12(14)9-19-22-11-20-21(16(22)23)10-13-6-2-4-8-15(13)18/h1-9,11H,10H2 |
| InChIK | FIGJKRXJOKXZDQ-UHFFFAOYSA-N |
| TotalMolweight | 363.271 |
| Molweight | 363.271 |
| MonoisotopicMass | 362.01597 |
| CLogP | 4.2963 |
| CLogS | -5.74 |
| H Acceptors | 4 |
| TotalSurfaceArea | 266.95 |
| Relative PSA | 0.21772 |
| PolarSurfaceArea | 63.29 |
| Druglikeness | 3.922 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - 2-[(2-chlorophenyl)methyl]-4-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,4-triazole-3-thione | 2 - 2-[(2-chlorophenyl)methyl]-4-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,4-triazole-3-thione
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