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:	057801-81-7
	Name:	2-bromo-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
	Description:	InChI code and name were downloaded from http://cactus.nci.nih.gov
	Labels:
	CAS:	57801-81-7
	InChi Code:	InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3

Properties

MP: Melting point [°C]

Value	Source or prediction
213	experimental value
211.62	Eq4: Model for melting point (Training set)

logKow: Octanol/water partition coefficient as logKow

Value	Source or prediction
2.79	experimental value
2.63	Eq2: Model for octanol/water partition coefficient (Training set)

Links to External Resources

Link	Resource description
DTXSID0022692	US EPA CompTox Dashboard