1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole;trihydrate

2.1.2 InChI

InChI=1S/2C16H14F3N3O2S.3H2O/c2*1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;;;/h2*2-7H,8-9H2,1H3,(H,21,22);3*1H2

2.1.3 InChI Key

XTQWZVSRVXCIGB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F.CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F.O.O.O

2.2 Create Date

2011-08-31

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₄F₆N₆O₇S₂
Molecular Weight	792.8 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	10
Exact Mass	792.18345876 g/mol
Monoisotopic Mass	792.18345876 g/mol
Topological Polar Surface Area	177 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	480
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

UNII-HS2S9VK3NH