4-[(Z)-(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Formula:C16H13N4OBrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C16H13N4OBrS |
| Smiles | S=C(NN=C1COc2ccccc2)N1/N=C\c(cccc1)c1Br |
| InChI | InChI=1S/C16H13BrN4OS/c17-14-9-5-4-6-12(14)10-18-21-15(19-20-16(21)23)11-22-13-7-2-1-3-8-13/h1-10H,11H2,(H,20,23) |
| InChIK | ZSQZFTYBVYHZTB-UHFFFAOYSA-N |
| TotalMolweight | 389.276 |
| Molweight | 389.276 |
| MonoisotopicMass | 387.999342 |
| CLogP | 3.6204 |
| CLogS | -5.065 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 264.11 |
| Relative PSA | 0.28787 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 1.3887 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
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