HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-[(2-Chlorophenoxy)methyl]-3-(3-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-[(2-chlorophenoxy)methyl]-3-(3-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole · 1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-[(2-chlorophenoxy)methyl]-3-(3-methylphenyl)-
![6-[(2-Chlorophenoxy)methyl]-3-(3-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole molecular structure](/img/chemical/178819825.png)
Identifiers & Physical Properties
| CAS No. | 923554-08-9 |
|---|---|
| Molecular formula | C17H13ClN4OS |
| Average molar mass | 356.8 g/mol |
| SMILES | Cc1cccc(-c2nnc3sc(COc4ccccc4Cl)nn23)c1 |
| InChIKey | GDFMAUXTHXXEQV-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 4.4 |
|---|---|
| Topological polar surface area | 80.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 4 |
| Heavy atoms | 24 |
| Formal charge | 0 |
| Complexity | 431 |
| Density | 1.44±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | -0+-.0.50(Predicted) |