3-(3-chlorophenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C22H17N4OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(3-chlorophenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 3-(3-chlorophenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C22H17N4OClS |
| Smiles | S=C(NN=C1c2cccc(Cl)c2)N1/N=C\c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C22H17ClN4OS/c23-19-8-4-7-18(13-19)21-25-26-22(29)27(21)24-14-16-9-11-20(12-10-16)28-15-17-5-2-1-3-6-17/h1-14H,15H2,(H,26,29) |
| InChIK | YVPKMKNRHILFSZ-UHFFFAOYSA-N |
| TotalMolweight | 420.923 |
| Molweight | 420.923 |
| MonoisotopicMass | 420.081158 |
| CLogP | 5.2491 |
| CLogS | -6.528 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 320.66 |
| Relative PSA | 0.2371 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 3.229 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 3-(3-chlorophenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(3-chlorophenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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