3-(2-bromophenyl)-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C16H10N4BrF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2-bromophenyl)-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(2-bromophenyl)-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C16H10N4BrF3S |
| Smiles | FC(c1c(/C=N\N(C(c(cccc2)c2Br)=NN2)C2=S)cccc1)(F)F |
| InChI | InChI=1S/C16H10BrF3N4S/c17-13-8-4-2-6-11(13)14-22-23-15(25)24(14)21-9-10-5-1-3-7-12(10)16(18,19)20/h1-9H,(H,23,25) |
| InChIK | XMMPXRIMBQRBKY-UHFFFAOYSA-N |
| TotalMolweight | 427.247 |
| Molweight | 427.247 |
| MonoisotopicMass | 425.976161 |
| CLogP | 4.8685 |
| CLogS | -6.063 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 269.81 |
| Relative PSA | 0.24473 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -5.3885 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.48 |
| 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 | 2 |
| StereoCon |
Click to Load Molecule:
1 - 3-(2-bromophenyl)-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-bromophenyl)-4-[(Z)-[2-(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