methyl 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 240376
• Molecular Formular: C13H12F3N3O3
• Molecular Mass: 315.2478896
• Monoisotopic Mass: 315.08307592
• SMILES: c1(ncn(n1)Cc1ccc(OCC(F)(F)F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncn(n1)Cc1ccc(cc1)OCC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O3/c1-21-12(20)11-17-8-19(18-11)6-9-2-4-10(5-3-9)22-7-13(14,15)16/h2-5,8H,6-7H2,1H3
• InChIKey: CVEFXCQHGVQMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: methyl 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}-1,2,4-triazole-3-carboxylate
• Synonyms: methyl 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}-1H-1,2,4-triazole-3-carboxylate

Database IDs

• MDL Number: MFCD22392127
• PubChem SID: 164296286
• PubChem CID: 71756537

CALCULATED PROPERTIES

• Acid pKa: 19.858776
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4741144
• LogD (pH = 7.4): 2.474115
• Log P: 2.474115
• Molar Refractivity: 82.3476 cm^3
• Polarizability: 25.940834 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.569

Product Information

• Purity: 95%