3-[(4-bromophenyl)methyl]-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C17H13N4OBrF2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-[(4-bromophenyl)methyl]-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-[(4-bromophenyl)methyl]-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C17H13N4OBrF2S |
| Smiles | FC(Oc1ccc(/C=N\N(C(Cc(cc2)ccc2Br)=NN2)C2=S)cc1)F |
| InChI | InChI=1S/C17H13BrF2N4OS/c18-13-5-1-11(2-6-13)9-15-22-23-17(26)24(15)21-10-12-3-7-14(8-4-12)25-16(19)20/h1-8,10,16H,9H2,(H,23,26) |
| InChIK | MTOLHBJBDYZERN-UHFFFAOYSA-N |
| TotalMolweight | 439.283 |
| Molweight | 439.283 |
| MonoisotopicMass | 437.996148 |
| CLogP | 4.213 |
| CLogS | -5.872 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 289.31 |
| Relative PSA | 0.2628 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | -1.0545 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - 3-[(4-bromophenyl)methyl]-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-[(4-bromophenyl)methyl]-4-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
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