10967/127 - QDB Compounds

QsarDB Repository

Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning. Water Res. 2011, 45, 3, 1463–1471.

Compound

ID:000134-58-7
Name:5-amino-2,3-dihydrotriazolo[4,5-e]pyrimidin-7-one
Description:InChI code and name were downloaded from http://cactus.nci.nih.gov
Labels:
CAS:134-58-7
InChi Code:InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)

Properties

logWS: Aqueous solubility as logWS [mg/L]

ValueSource or prediction
4.167

experimental value

4.27

Eq1: Model for aqueous solubility (Training set)

logKow: Octanol/water partition coefficient as logKow

ValueSource or prediction
-0.71

experimental value

-1.26

Eq2: Model for octanol/water partition coefficient (Training set)