3-(2,4-dichlorophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C21H14N4Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2,4-dichlorophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 3-(2,4-dichlorophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C21H14N4Cl2S |
| Smiles | S=C(NN=C1c(ccc(Cl)c2)c2Cl)N1/N=C\c(cc1)ccc1-c1ccccc1 |
| InChI | InChI=1S/C21H14Cl2N4S/c22-17-10-11-18(19(23)12-17)20-25-26-21(28)27(20)24-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-13H,(H,26,28) |
| InChIK | QWNPCODHPVHDLX-UHFFFAOYSA-N |
| TotalMolweight | 425.342 |
| Molweight | 425.342 |
| MonoisotopicMass | 424.03162 |
| CLogP | 6.1662 |
| CLogS | -8.009 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 312.32 |
| Relative PSA | 0.21142 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 3.6145 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 3-(2,4-dichlorophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2,4-dichlorophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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