Methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoro-methyl)phenyl]-1H-1,2,3-triazole-4-carboxylate|methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate|methyl 5-...

General Information

Structure

Molecular Formula

C₁₄H₁₂F₃N₃O₄

Molecular Mass

343.2579896

Exact Mass

343.07799054

Charge

InChI

InChI=1S/C14H12F3N3O4/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)9-5-3-4-8(6-9)14(15,16)17/h3-6H,7H2,1-2H3

InChIKey

IRRFBYHQQIBZIJ-UHFFFAOYSA-N

Canonic Smiles

COC(=O)Cc1c(nnn1c1cccc(c1)C(F)(F)F)C(=O)OC

Isomeric Smiles

c1(c(nnn1c1cc(C(F)(F)F)ccc1)C(=O)OC)CC(=O)OC

Calculated Properties

JChem

Acid pKa

18.539696

H Acceptors

H Donor

LogD (pH = 5.5)

2.4490077

LogD (pH = 7.4)

2.4490077

Log P

2.4490077

Molar Refractivity

76.3579

Polarizability

28.595015

Polar Surface Area

83.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoro-methyl)phenyl]-1H-1,2,3-triazole-4-carboxylatemethyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylateMethyl 5-(methoxycarbonylmethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate 97%

IUPAC name

methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate

IUPAC Traditional name

methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD00138717

PubChem CID

2775431

PubChem SID

162044979