4-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Formula:C21H15N4OF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C21H15N4OF3S |
| Smiles | FC(C(N1/N=C\c(c2ccccc2cc2)c2OCc2ccccc2)=NNC1=S)(F)F |
| InChI | InChI=1S/C21H15F3N4OS/c22-21(23,24)19-26-27-20(30)28(19)25-12-17-16-9-5-4-8-15(16)10-11-18(17)29-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,27,30) |
| InChIK | OKTNFXGVFPUKKN-UHFFFAOYSA-N |
| TotalMolweight | 428.437 |
| Molweight | 428.437 |
| MonoisotopicMass | 428.091865 |
| CLogP | 4.9033 |
| CLogS | -6.968 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 309.54 |
| Relative PSA | 0.24562 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | -8.5113 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 4-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
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