4-[(Z)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
Formula:C13H9N4OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C13H9N4OClS |
| Smiles | S=C(NN=C1c2ccco2)N1/N=C\c1cccc(Cl)c1 |
| InChI | InChI=1S/C13H9ClN4OS/c14-10-4-1-3-9(7-10)8-15-18-12(16-17-13(18)20)11-5-2-6-19-11/h1-8H,(H,17,20) |
| InChIK | QIHKXJMAMVEEJC-UHFFFAOYSA-N |
| TotalMolweight | 304.76 |
| Molweight | 304.76 |
| MonoisotopicMass | 304.018558 |
| CLogP | 3.0897 |
| CLogS | -4.869 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 226.83 |
| Relative PSA | 0.3533 |
| PolarSurfaceArea | 85.22 |
| Druglikeness | 3.5017 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - 4-[(Z)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
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