2-[(2-chlorophenyl)methyl]-4-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione
Formula:C16H12N5O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[(2-chlorophenyl)methyl]-4-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione is a drug-like molecule.
| MolName | 2-[(2-chlorophenyl)methyl]-4-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione |
| MolecularFormula | C16H12N5O2ClS |
| Smiles | [O-][N+](c1cccc(/C=N\N(C=NN2Cc(cccc3)c3Cl)C2=S)c1)=O |
| InChI | InChI=1S/C16H12ClN5O2S/c17-15-7-2-1-5-13(15)10-20-16(25)21(11-19-20)18-9-12-4-3-6-14(8-12)22(23)24/h1-9,11H,10H2 |
| InChIK | OOIZOZXBEGOMNZ-UHFFFAOYSA-N |
| TotalMolweight | 373.823 |
| Molweight | 373.823 |
| MonoisotopicMass | 373.040022 |
| CLogP | 2.7687 |
| CLogS | -5.464 |
| H Acceptors | 7 |
| TotalSurfaceArea | 275.2 |
| Relative PSA | 0.32173 |
| PolarSurfaceArea | 109.11 |
| Druglikeness | -1.3557 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(2-chlorophenyl)methyl]-4-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione | 2 - 2-[(2-chlorophenyl)methyl]-4-[(Z)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione
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