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

• ChemBase ID: 279206
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1(nnn(c1CC)CC)C(=O)O
• Canonical SMILES: CCc1n(CC)nnc1C(=O)O
• InChI: InChI=1S/C7H11N3O2/c1-3-5-6(7(11)12)8-9-10(5)4-2/h3-4H2,1-2H3,(H,11,12)
• InChIKey: DJYNHENSHQXWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16666507
• PubChem SID: 164335116
• PubChem CID: 54595192

CALCULATED PROPERTIES

• Acid pKa: 2.850311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4551517
• LogD (pH = 7.4): -2.347416
• Log P: 1.1425549
• Molar Refractivity: 54.6249 cm^3
• Polarizability: 15.906514 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%