3-(phenoxymethyl)-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C17H13N4OF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(phenoxymethyl)-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(phenoxymethyl)-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C17H13N4OF3S |
| Smiles | FC(c1c(/C=N\N(C(COc2ccccc2)=NN2)C2=S)cccc1)(F)F |
| InChI | InChI=1S/C17H13F3N4OS/c18-17(19,20)14-9-5-4-6-12(14)10-21-24-15(22-23-16(24)26)11-25-13-7-2-1-3-8-13/h1-10H,11H2,(H,23,26) |
| InChIK | RAOVEZYMQCZBST-UHFFFAOYSA-N |
| TotalMolweight | 378.377 |
| Molweight | 378.377 |
| MonoisotopicMass | 378.076215 |
| CLogP | 3.7435 |
| CLogS | -5.009 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 274.94 |
| Relative PSA | 0.27653 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | -4.0113 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53846 |
| 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 | 4 |
| StereoCon |
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1 - 3-(phenoxymethyl)-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(phenoxymethyl)-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
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