3-(2-chlorophenyl)-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C16H11N4OClF2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2-chlorophenyl)-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(2-chlorophenyl)-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C16H11N4OClF2S |
| Smiles | FC(Oc1ccc(/C=N\N(C(c(cccc2)c2Cl)=NN2)C2=S)cc1)F |
| InChI | InChI=1S/C16H11ClF2N4OS/c17-13-4-2-1-3-12(13)14-21-22-16(25)23(14)20-9-10-5-7-11(8-6-10)24-15(18)19/h1-9,15H,(H,22,25) |
| InChIK | CMUFHDUKLREMIN-UHFFFAOYSA-N |
| TotalMolweight | 380.805 |
| Molweight | 380.805 |
| MonoisotopicMass | 380.031014 |
| CLogP | 4.0704 |
| CLogS | -5.809 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 272.34 |
| Relative PSA | 0.27917 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 0.69373 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - 3-(2-chlorophenyl)-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-chlorophenyl)-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
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