Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning. Water Res. 2011, 45, 3, 1463–1471.
Compound
| ID: | 147150-35-4 | |
|---|---|---|
| Name: | methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[5,1-f]pyrimidin-2-yl)sulfonylamino]benzoate | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 147150-35-4 | |
| InChi Code: | InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3 |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 1.2 |
experimental value |
| 1.95 |
Eq1: Model for aqueous solubility (Training set) |
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 217 |
experimental value |
| 223.25 |
Eq4: Model for melting point (Training set) |