4-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Formula:C17H12N4OBrF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C17H12N4OBrF3S |
| Smiles | FC(C(N1/N=C\c2cccc(OCc(cc3)ccc3Br)c2)=NNC1=S)(F)F |
| InChI | InChI=1S/C17H12BrF3N4OS/c18-13-6-4-11(5-7-13)10-26-14-3-1-2-12(8-14)9-22-25-15(17(19,20)21)23-24-16(25)27/h1-9H,10H2,(H,24,27) |
| InChIK | VXAGIMFJFLQXMX-UHFFFAOYSA-N |
| TotalMolweight | 457.273 |
| Molweight | 457.273 |
| MonoisotopicMass | 455.986726 |
| CLogP | 4.4341 |
| CLogS | -6.196 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 293.57 |
| Relative PSA | 0.25898 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | -10.301 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
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