3-(furan-2-yl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C19H14N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(furan-2-yl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(furan-2-yl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C19H14N4O2S |
| Smiles | S=C(NN=C1c2ccco2)N1/N=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C19H14N4O2S/c26-19-22-21-18(17-10-5-11-24-17)23(19)20-13-14-6-4-9-16(12-14)25-15-7-2-1-3-8-15/h1-13H,(H,22,26) |
| InChIK | ZHEHMSKOAOHSCL-UHFFFAOYSA-N |
| TotalMolweight | 362.412 |
| Molweight | 362.412 |
| MonoisotopicMass | 362.083746 |
| CLogP | 3.8793 |
| CLogS | -6.43 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 281.17 |
| Relative PSA | 0.32059 |
| PolarSurfaceArea | 94.45 |
| Druglikeness | 3.4366 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 3-(furan-2-yl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(furan-2-yl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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