Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 145 | |
|---|---|---|
| Name: | 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Nefazodone | |
| 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
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 83.5 |
experimental value |
| 68.5406 |
Tab2.Model_18: (B)TAZ melting point (Training set) |