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: | 144 | |
|---|---|---|
| Name: | 2-[2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Azafenidin | |
| Labels: | ||
| CAS: | 68049-83-2 | |
| InChi Code: | InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2 |
Properties
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 168 |
experimental value |
| 191.4639 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 1.204 |
experimental value |
| 0.9123 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -11.12 |
experimental value |
| -10.5803 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.01 |
experimental value |
| 4.4946 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |