2-[(2-chlorophenyl)methyl]-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
Formula:C17H13N4OClF2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[(2-chlorophenyl)methyl]-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione is a drug-like molecule.
| MolName | 2-[(2-chlorophenyl)methyl]-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione |
| MolecularFormula | C17H13N4OClF2S |
| Smiles | FC(Oc1c(/C=N\N(C=NN2Cc(cccc3)c3Cl)C2=S)cccc1)F |
| InChI | InChI=1S/C17H13ClF2N4OS/c18-14-7-3-1-6-13(14)10-23-17(26)24(11-22-23)21-9-12-5-2-4-8-15(12)25-16(19)20/h1-9,11,16H,10H2 |
| InChIK | UZOVKCHTGNJUBE-UHFFFAOYSA-N |
| TotalMolweight | 394.832 |
| Molweight | 394.832 |
| MonoisotopicMass | 394.046664 |
| CLogP | 3.8597 |
| CLogS | -5.626 |
| H Acceptors | 5 |
| TotalSurfaceArea | 286.73 |
| Relative PSA | 0.23758 |
| PolarSurfaceArea | 72.52 |
| Druglikeness | 0.94063 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| StereoCon |
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1 - 2-[(2-chlorophenyl)methyl]-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione | 2 - 2-[(2-chlorophenyl)methyl]-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
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