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:	127
	Name:	(5R,6S)-6-hydroxy-2,2,7,7-tetramethyl-5-(1H-1,2,4-triazol-1-yl)octan-3-one
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: (5S,6S)-6-Hydroxy-2,2,7,7-tetramethyl-5-(1H-1,2,4-triazol-1-yl)-3-octanone
	Labels:
	CAS:	69141-50-0
	InChi Code:	InChI=1S/C14H25N3O2/c1-13(2,3)11(18)7-10(12(19)14(4,5)6)17-9-15-8-16-17/h8-10,12,19H,7H2,1-6H3/t10-,12-/m1/s1

Properties

M17.logKow: The octanol-water partition coefficient as log(Kow)

Value	Source or prediction
1.95	experimental value
2.587	Tab2.Model_17: (B)TAZ logKow (Training set)