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

• ChemBase ID: 245566
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(nnn(c1)CCC)C(=O)O
• Canonical SMILES: CCCn1cc(nn1)C(=O)O
• InChI: InChI=1S/C6H9N3O2/c1-2-3-9-4-5(6(10)11)7-8-9/h4H,2-3H2,1H3,(H,10,11)
• InChIKey: QQAMQMROPRVESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16666470
• PubChem SID: 164301476
• PubChem CID: 62060738

CALCULATED PROPERTIES

• Acid pKa: 3.0245879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4973186
• LogD (pH = 7.4): -2.5286326
• Log P: 0.94299364
• Molar Refractivity: 49.4752 cm^3
• Polarizability: 14.163269 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.638

Product Information

• Purity: 95%