4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
Formula:C13H8N4Cl2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C13H8N4Cl2S2 |
| Smiles | S=C(NN=C1c2cccs2)N1N=Cc(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C13H8Cl2N4S2/c14-9-3-1-4-10(15)8(9)7-16-19-12(17-18-13(19)20)11-5-2-6-21-11/h1-7H,(H,18,20) |
| InChIK | GDCJVBSWVGVRKR-UHFFFAOYSA-N |
| TotalMolweight | 355.273 |
| Molweight | 355.273 |
| MonoisotopicMass | 353.95674 |
| CLogP | 4.3736 |
| CLogS | -5.933 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 248.5 |
| Relative PSA | 0.34765 |
| PolarSurfaceArea | 100.32 |
| Druglikeness | 5.328 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - 4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
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