4-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
Formula:C13H9N4FS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C13H9N4FS2 |
| Smiles | Fc1ccc(/C=N\N(C(c2cccs2)=NN2)C2=S)cc1 |
| InChI | InChI=1S/C13H9FN4S2/c14-10-5-3-9(4-6-10)8-15-18-12(16-17-13(18)19)11-2-1-7-20-11/h1-8H,(H,17,19) |
| InChIK | YZTCCYCTSVSZAJ-UHFFFAOYSA-N |
| TotalMolweight | 304.372 |
| Molweight | 304.372 |
| MonoisotopicMass | 304.025264 |
| CLogP | 3.2624 |
| CLogS | -4.775 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 224.01 |
| Relative PSA | 0.38565 |
| PolarSurfaceArea | 100.32 |
| Druglikeness | 3.9565 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| 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 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
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