3-(2-bromophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C21H15N4OBrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2-bromophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 3-(2-bromophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C21H15N4OBrS |
| Smiles | S=C(NN=C1c(cccc2)c2Br)N1/N=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C21H15BrN4OS/c22-19-12-5-4-11-18(19)20-24-25-21(28)26(20)23-14-15-7-6-10-17(13-15)27-16-8-2-1-3-9-16/h1-14H,(H,25,28) |
| InChIK | BKFWZNHBEZLHDK-UHFFFAOYSA-N |
| TotalMolweight | 451.347 |
| Molweight | 451.347 |
| MonoisotopicMass | 450.014992 |
| CLogP | 5.4158 |
| CLogS | -7.582 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 310.11 |
| Relative PSA | 0.24517 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 1.6375 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 3-(2-bromophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-bromophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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