(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol|(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-methylimidazol-4-yl)methanol|(2-{[3-Chloro-5-(tri...

General Information

Structure

Molecular Formula

C₁₁H₉ClF₃N₃OS

Molecular Mass

323.7218696

Exact Mass

323.01069526

Charge

InChI

InChI=1S/C11H9ClF3N3OS/c1-18-7(5-19)4-17-10(18)20-9-8(12)2-6(3-16-9)11(13,14)15/h2-4,19H,5H2,1H3

InChIKey

BKVKZXMHDHZGBF-UHFFFAOYSA-N

Canonic Smiles

OCc1cnc(n1C)Sc1ncc(cc1Cl)C(F)(F)F

Isomeric Smiles

c1(Sc2ncc(cc2Cl)C(F)(F)F)n(c(cn1)CO)C

Calculated Properties

JChem

Acid pKa

14.388474

H Acceptors

H Donor

LogD (pH = 5.5)

2.9405713

LogD (pH = 7.4)

2.9624927

Log P

2.962781

Molar Refractivity

71.6954

Polarizability

26.368057

Polar Surface Area

50.94

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

IUPAC Traditional name

(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-methylimidazol-4-yl)methanol

Synonyms

(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol2-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}-5-(hydroxymethyl)-1-methyl-1H-imidazole(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

Names and Identifiers

Registration numbers

MDL Number

MFCD00215151

PubChem CID

2773909

PubChem SID

162046089

Registration numbers

Properties

Physical Property

Melting Point