3-cyclohexyl-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C16H17N4F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-cyclohexyl-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-cyclohexyl-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C16H17N4F3S |
| Smiles | FC(c1ccc(/C=N\N(C(C2CCCCC2)=NN2)C2=S)cc1)(F)F |
| InChI | InChI=1S/C16H17F3N4S/c17-16(18,19)13-8-6-11(7-9-13)10-20-23-14(21-22-15(23)24)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,22,24) |
| InChIK | LABOTLKXMRLBCB-UHFFFAOYSA-N |
| TotalMolweight | 354.399 |
| Molweight | 354.399 |
| MonoisotopicMass | 354.1126 |
| CLogP | 4.0689 |
| CLogS | -5.385 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 259.22 |
| Relative PSA | 0.25473 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -8.4417 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| StereoCon |
Click to Load Molecule:
1 - 3-cyclohexyl-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-cyclohexyl-4-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off