HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)- · 4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenyl methyl ether
![6-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole molecular structure](/img/chemical/178819837.png)
Identifiers & Physical Properties
| CAS No. | 878429-78-8 |
|---|---|
| Molecular formula | C18H14N4O3S |
| Average molar mass | 366.4 g/mol |
| SMILES | COc1ccc(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1 |
| InChIKey | DUMBIWDQCAIHOY-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 3.3 |
|---|---|
| Topological polar surface area | 99 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 3 |
| Heavy atoms | 26 |
| Formal charge | 0 |
| Complexity | 493 |
| Density | 1.54±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | -0.35±0.50(Predicted) |