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: | 083366-66-9 | |
|---|---|---|
| Name: | 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[2-(phenoxy)ethyl]-1,2,4-triazol-3-one | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 83366-66-9 | |
| InChi Code: | InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 |
Properties
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 83.5 |
experimental value |
| 84.89 |
Eq4: Model for melting point (Training set) |