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: | 118 | |
|---|---|---|
| Name: | 1-methyl-3-nitro-1H-1,2,4-triazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Methyl-3-nitro-1,2,4-triazole The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 26621-45-4 | |
| InChi Code: | InChI=1S/C3H4N4O2/c1-6-2-4-3(5-6)7(8)9/h2H,1H3 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| -0.68 |
experimental value |
| 0.7144 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID80181169 | US EPA CompTox Dashboard |