3-(4-fluorophenyl)-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C16H10N4F4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(4-fluorophenyl)-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(4-fluorophenyl)-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C16H10N4F4S |
| Smiles | FC(c1ccc(/C=N\N(C(c(cc2)ccc2F)=NN2)C2=S)cc1)(F)F |
| InChI | InChI=1S/C16H10F4N4S/c17-13-7-3-11(4-8-13)14-22-23-15(25)24(14)21-9-10-1-5-12(6-2-10)16(18,19)20/h1-9H,(H,23,25) |
| InChIK | LTCBQXZXRCXAIF-UHFFFAOYSA-N |
| TotalMolweight | 366.341 |
| Molweight | 366.341 |
| MonoisotopicMass | 366.056228 |
| CLogP | 4.2441 |
| CLogS | -5.543 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 257.53 |
| Relative PSA | 0.2564 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -3.5985 |
| 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 | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - 3-(4-fluorophenyl)-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(4-fluorophenyl)-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
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