4-[(Z)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Formula:C8H5N4OF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C8H5N4OF3S |
| Smiles | FC(C(N1/N=C\c2ccco2)=NNC1=S)(F)F |
| InChI | InChI=1S/C8H5F3N4OS/c9-8(10,11)6-13-14-7(17)15(6)12-4-5-2-1-3-16-5/h1-4H,(H,14,17) |
| InChIK | CUCRXHVDUNMCLR-UHFFFAOYSA-N |
| TotalMolweight | 262.215 |
| Molweight | 262.215 |
| MonoisotopicMass | 262.013615 |
| CLogP | 1.5495 |
| CLogS | -3.703 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 181.11 |
| Relative PSA | 0.44249 |
| PolarSurfaceArea | 85.22 |
| Druglikeness | -8.2534 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off