dimethyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 279165
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(nnn(c1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)C
• InChI: InChI=1S/C5H7N3O2/c1-3-4(5(9)10)6-7-8(3)2/h1-2H3,(H,9,10)
• InChIKey: CTIOCGQJYWNIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: dimethyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1,5-dimethyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01114739
• PubChem SID: 164335075
• PubChem CID: 1201471

CALCULATED PROPERTIES

• Acid pKa: 2.8559985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3295956
• LogD (pH = 7.4): -3.2262616
• Log P: 0.2632246
• Molar Refractivity: 45.3523 cm^3
• Polarizability: 12.283197 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.451

Product Information

• Purity: 95%