1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(5-bromopyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

2.1.2 InChI

InChI=1S/C19H16BrF3N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2

2.1.3 InChI Key

FNCLKJPMEFPXOR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1F)F)F)C2=CN(N=N2)C3C(C(OC(C3O)SC4=CC(=CN=C4)Br)CO)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl19680724

2. Gtpl11202

3. Gb-1211

4. Compound 11d [zetterberg Et Al., 2022]

5. 2-(5-bromopyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

2.3 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₆BrF₃N₄O₄S
Molecular Weight	533.3 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	532.00277 g/mol
Monoisotopic Mass	532.00277 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	625
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

GB1211