3-(3-chlorophenyl)-4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C15H9N4Cl3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(3-chlorophenyl)-4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 3-(3-chlorophenyl)-4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H9N4Cl3S |
| Smiles | S=C(NN=C1c2cc(Cl)ccc2)N1N=Cc(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C15H9Cl3N4S/c16-10-4-1-3-9(7-10)14-20-21-15(23)22(14)19-8-11-12(17)5-2-6-13(11)18/h1-8H,(H,21,23) |
| InChIK | LHKBVWPIOOYXED-UHFFFAOYSA-N |
| TotalMolweight | 383.689 |
| Molweight | 383.689 |
| MonoisotopicMass | 381.961347 |
| CLogP | 5.113 |
| CLogS | -6.659 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 267.98 |
| Relative PSA | 0.2464 |
| 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 | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - 3-(3-chlorophenyl)-4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(3-chlorophenyl)-4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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