4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
Formula:C19H13N4OBrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C19H13N4OBrS |
| Smiles | S=C(NN=C1c2ccccc2)N1/N=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C19H13BrN4OS/c20-15-8-6-13(7-9-15)17-11-10-16(25-17)12-21-24-18(22-23-19(24)26)14-4-2-1-3-5-14/h1-12H,(H,23,26) |
| InChIK | JOVGUMFGBVGINY-UHFFFAOYSA-N |
| TotalMolweight | 425.309 |
| Molweight | 425.309 |
| MonoisotopicMass | 423.999342 |
| CLogP | 4.9591 |
| CLogS | -6.745 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 289.8 |
| Relative PSA | 0.27654 |
| PolarSurfaceArea | 85.22 |
| Druglikeness | 4.2993 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
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