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: | 130 | |
|---|---|---|
| Name: | N-[4-(5-imino-2,5-dihydro-1H-1,2,4-triazol-3-yl)-1,2-dihydropyridin-2-ylidene]ethan-1-amine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-amino-5-(2-(ethylamino)-4-pyridyl)-1,2,4-triazole | |
| Labels: | ||
| CAS: | 77314-77-3 | |
| InChi Code: | InChI=1S/C9H12N6/c1-2-11-7-5-6(3-4-12-7)8-13-9(10)15-14-8/h3-5H,2H2,1H3,(H,11,12)(H3,10,13,14,15) |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 1.13 |
experimental value |
| -0.1802 |
Tab2.Model_17: (B)TAZ logKow (Training set) |