3-(2-bromophenyl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C15H10N5O2BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2-bromophenyl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(2-bromophenyl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H10N5O2BrS |
| Smiles | [O-][N+](c1ccc(/C=N\N(C(c(cccc2)c2Br)=NN2)C2=S)cc1)=O |
| InChI | InChI=1S/C15H10BrN5O2S/c16-13-4-2-1-3-12(13)14-18-19-15(24)20(14)17-9-10-5-7-11(8-6-10)21(22)23/h1-9H,(H,19,24) |
| InChIK | TUCCQGDWQFOSKR-UHFFFAOYSA-N |
| TotalMolweight | 404.247 |
| Molweight | 404.247 |
| MonoisotopicMass | 402.973856 |
| CLogP | 3.0986 |
| CLogS | -5.745 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 264.02 |
| Relative PSA | 0.36531 |
| PolarSurfaceArea | 117.9 |
| Druglikeness | -3.4295 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58333 |
| 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 | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-(2-bromophenyl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-bromophenyl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off