HuagongsheHuagongshe Chemistry Print Report · For research reference only
ethyl 2-[2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]acetate
ethyl 2-[2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]acetate · 4-Thiazoleacetic acid, 2-(1H-1,2,4-triazol-1-ylmethyl)-, ethyl ester
![ethyl 2-[2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]acetate molecular structure](/img/chemical/178691965.png)
Identifiers & Physical Properties
| CAS No. | 400087-57-2 |
|---|---|
| Molecular formula | C10H12N4O2S |
| Average molar mass | 252.3 g/mol |
| Monoisotopic mass | 252.06809681 g/mol |
| SMILES | CCOC(=O)Cc1csc(Cn2cncn2)n1 |
| InChIKey | DUMDELBNHJQADJ-UHFFFAOYSA-N |
| PubChem CID | 1486083 |
Chemical & Physical Properties
| XLogP | 0.9 |
|---|---|
| Topological polar surface area | 98.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 6 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 267 |
| Boiling point | 414.3±55.0 °C(Predicted) |
| Density | 1.40±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 2.26±0.10(Predicted) |