1-(3-methylbutyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 278095
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(nnn(c1)CCC(C)C)C(=O)O
• Canonical SMILES: CC(CCn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C8H13N3O2/c1-6(2)3-4-11-5-7(8(12)13)9-10-11/h5-6H,3-4H2,1-2H3,(H,12,13)
• InChIKey: LAFNDYUABHITNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16666454
• PubChem SID: 164334005
• PubChem CID: 53621487

CALCULATED PROPERTIES

• Acid pKa: 3.0245864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7657323
• LogD (pH = 7.4): -1.7970452
• Log P: 1.6745814
• Molar Refractivity: 58.6248 cm^3
• Polarizability: 17.800962 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%