4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Formula:C10H5N4Cl2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C10H5N4Cl2F3S |
| Smiles | FC(C(N1N=Cc(c(Cl)ccc2)c2Cl)=NNC1=S)(F)F |
| InChI | InChI=1S/C10H5Cl2F3N4S/c11-6-2-1-3-7(12)5(6)4-16-19-8(10(13,14)15)17-18-9(19)20/h1-4H,(H,18,20) |
| InChIK | OZAOXBQZRWWBHC-UHFFFAOYSA-N |
| TotalMolweight | 341.144 |
| Molweight | 341.144 |
| MonoisotopicMass | 339.956404 |
| CLogP | 3.5728 |
| CLogS | -5.493 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 222.26 |
| Relative PSA | 0.29708 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -8.0755 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - 4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
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