3-(2,4-dichlorophenyl)-4-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C15H8N4Cl4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2,4-dichlorophenyl)-4-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 3-(2,4-dichlorophenyl)-4-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H8N4Cl4S |
| Smiles | S=C(NN=C1c(ccc(Cl)c2)c2Cl)N1/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C15H8Cl4N4S/c16-9-2-3-10(12(18)6-9)14-21-22-15(24)23(14)20-7-8-1-4-11(17)13(19)5-8/h1-7H,(H,22,24) |
| InChIK | FSYBTMRFJHXAIQ-UHFFFAOYSA-N |
| TotalMolweight | 418.135 |
| Molweight | 418.135 |
| MonoisotopicMass | 415.922374 |
| CLogP | 5.719 |
| CLogS | -7.395 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 283.4 |
| Relative PSA | 0.23299 |
| 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 | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - 3-(2,4-dichlorophenyl)-4-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2,4-dichlorophenyl)-4-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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