3-phenyl-4-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C20H13N4OF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-phenyl-4-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 3-phenyl-4-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C20H13N4OF3S |
| Smiles | FC(c1cccc(-c2ccc(/C=N\N(C(c3ccccc3)=NN3)C3=S)o2)c1)(F)F |
| InChI | InChI=1S/C20H13F3N4OS/c21-20(22,23)15-8-4-7-14(11-15)17-10-9-16(28-17)12-24-27-18(25-26-19(27)29)13-5-2-1-3-6-13/h1-12H,(H,26,29) |
| InChIK | UCZIVGZZGRZIKW-UHFFFAOYSA-N |
| TotalMolweight | 414.41 |
| Molweight | 414.41 |
| MonoisotopicMass | 414.076215 |
| CLogP | 5.0822 |
| CLogS | -6.689 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 300.63 |
| Relative PSA | 0.26657 |
| PolarSurfaceArea | 85.22 |
| Druglikeness | -1.1007 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 3-phenyl-4-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-phenyl-4-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
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