4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Formula:C16H12N4OClFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C16H12N4OClFS |
| Smiles | Fc1cccc(Cl)c1C=NN(C(COc1ccccc1)=NN1)C1=S |
| InChI | InChI=1S/C16H12ClFN4OS/c17-13-7-4-8-14(18)12(13)9-19-22-15(20-21-16(22)24)10-23-11-5-2-1-3-6-11/h1-9H,10H2,(H,21,24) |
| InChIK | NXJXYWHRULOFSQ-UHFFFAOYSA-N |
| TotalMolweight | 362.815 |
| Molweight | 362.815 |
| MonoisotopicMass | 362.040436 |
| CLogP | 3.602 |
| CLogS | -5.281 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 267.25 |
| Relative PSA | 0.28449 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 1.889 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
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