3-(2-bromophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C21H15N4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2-bromophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 3-(2-bromophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C21H15N4BrS |
| Smiles | S=C(NN=C1c(cccc2)c2Br)N1/N=C\c(cc1)ccc1-c1ccccc1 |
| InChI | InChI=1S/C21H15BrN4S/c22-19-9-5-4-8-18(19)20-24-25-21(27)26(20)23-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-14H,(H,25,27) |
| InChIK | MXVRVSJUBMZXDA-UHFFFAOYSA-N |
| TotalMolweight | 435.348 |
| Molweight | 435.348 |
| MonoisotopicMass | 434.020077 |
| CLogP | 5.6794 |
| CLogS | -7.371 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 300.11 |
| Relative PSA | 0.22002 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 1.8015 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 3-(2-bromophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-bromophenyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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