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

• ChemBase ID: 40216
• Molecular Formular: C14H12F3N3O4
• Molecular Mass: 343.2579896
• Monoisotopic Mass: 343.07799054
• SMILES: c1(c(nnn1c1cc(C(F)(F)F)ccc1)C(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(nnn1c1cccc(c1)C(F)(F)F)C(=O)OC
• 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00138717
• PubChem SID: 162044979
• PubChem CID: 2775431

CALCULATED PROPERTIES

• Acid pKa: 18.539696
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4490077
• LogD (pH = 7.4): 2.4490077
• Log P: 2.4490077
• Molar Refractivity: 76.3579 cm^3
• Polarizability: 28.595015 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48 °C; 46-48°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%