3-(phenoxymethyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C23H20N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(phenoxymethyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(phenoxymethyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C23H20N4O2S |
| Smiles | S=C(NN=C1COc2ccccc2)N1/N=C\c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C23H20N4O2S/c30-23-26-25-22(17-29-20-9-5-2-6-10-20)27(23)24-15-18-11-13-21(14-12-18)28-16-19-7-3-1-4-8-19/h1-15H,16-17H2,(H,26,30) |
| InChIK | AISRPDLITQACGA-UHFFFAOYSA-N |
| TotalMolweight | 416.504 |
| Molweight | 416.504 |
| MonoisotopicMass | 416.130696 |
| CLogP | 4.2433 |
| CLogS | -5.572 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 329 |
| Relative PSA | 0.26149 |
| PolarSurfaceArea | 90.54 |
| Druglikeness | 3.1787 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - 3-(phenoxymethyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(phenoxymethyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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