3-pyridin-4-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C15H10N5F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-pyridin-4-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-pyridin-4-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H10N5F3S |
| Smiles | FC(c1c(/C=N\N(C(c2ccncc2)=NN2)C2=S)cccc1)(F)F |
| InChI | InChI=1S/C15H10F3N5S/c16-15(17,18)12-4-2-1-3-11(12)9-20-23-13(21-22-14(23)24)10-5-7-19-8-6-10/h1-9H,(H,22,24) |
| InChIK | MNWVZVPEHPUULJ-UHFFFAOYSA-N |
| TotalMolweight | 349.339 |
| Molweight | 349.339 |
| MonoisotopicMass | 349.060899 |
| CLogP | 3.1424 |
| CLogS | -4.434 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 249.94 |
| Relative PSA | 0.30807 |
| PolarSurfaceArea | 84.97 |
| Druglikeness | -3.5985 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-pyridin-4-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-pyridin-4-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
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