4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
Formula:C11H7N4OBrS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C11H7N4OBrS2 |
| Smiles | S=C(NN=C1c2ccco2)N1/N=C\c(s1)ccc1Br |
| InChI | InChI=1S/C11H7BrN4OS2/c12-9-4-3-7(19-9)6-13-16-10(14-15-11(16)18)8-2-1-5-17-8/h1-6H,(H,15,18) |
| InChIK | GWNFRNHSIOCVTB-UHFFFAOYSA-N |
| TotalMolweight | 355.24 |
| Molweight | 355.24 |
| MonoisotopicMass | 353.924462 |
| CLogP | 3.2802 |
| CLogS | -4.994 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 225.98 |
| Relative PSA | 0.44473 |
| PolarSurfaceArea | 113.46 |
| Druglikeness | 1.0907 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - 4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
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