4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Formula:C17H11N4OClF4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C17H11N4OClF4S |
| Smiles | FC(C(N1/N=C\c(cc2)ccc2OCc(c(F)ccc2)c2Cl)=NNC1=S)(F)F |
| InChI | InChI=1S/C17H11ClF4N4OS/c18-13-2-1-3-14(19)12(13)9-27-11-6-4-10(5-7-11)8-23-26-15(17(20,21)22)24-25-16(26)28/h1-8H,9H2,(H,25,28) |
| InChIK | CLVBBLVGBRDQCJ-UHFFFAOYSA-N |
| TotalMolweight | 430.812 |
| Molweight | 430.812 |
| MonoisotopicMass | 430.02782 |
| CLogP | 4.4157 |
| CLogS | -6.412 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.71 |
| Relative PSA | 0.25624 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | -8.461 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
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