10967/177 - QDB Compounds

QsarDB Repository

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)

ValueSource or prediction
-0.68

experimental value

0.7144

Tab2.Model_17: (B)TAZ logKow (Training set)

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