5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 243777
• Molecular Formular: C5H5F2N3O2
• Molecular Mass: 177.1089064
• Monoisotopic Mass: 177.03498286
• SMILES: c1(c(n(nn1)C)C(F)F)C(=O)O
• Canonical SMILES: FC(c1n(C)nnc1C(=O)O)F
• InChI: InChI=1S/C5H5F2N3O2/c1-10-3(4(6)7)2(5(11)12)8-9-10/h4H,1H3,(H,11,12)
• InChIKey: RMZYHRQIGZSXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-(difluoromethyl)-1-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22628374
• PubChem SID: 164299687
• PubChem CID: 71757344

CALCULATED PROPERTIES

• Acid pKa: 2.9364412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1474843
• LogD (pH = 7.4): -3.1089263
• Log P: 0.37275237
• Molar Refractivity: 45.1641 cm^3
• Polarizability: 12.221713 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.525

Product Information

• Purity: 95%