(1H-1,2,3-triazol-5-yl)boronic acid

• ChemBase ID: 814217
• Molecular Formular: C2H4BN3O2
• Molecular Mass: 112.88306
• Monoisotopic Mass: 113.03965678
• SMILES: B(O)(O)c1[nH]nnc1
• Canonical SMILES: OB(c1cnn[nH]1)O
• InChI: InChI=1S/C2H4BN3O2/c7-3(8)2-1-4-6-5-2/h1,7-8H,(H,4,5,6)
• InChIKey: NXHSZPKFIIPEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,2,3-triazol-5-yl)boronic acid
• IUPAC Traditional name: 3H-1,2,3-triazol-4-ylboronic acid
• Synonyms: 1H-1,2,3-triazol-5-ylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 6.831326
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7438201
• LogD (pH = 7.4): -1.3631296
• Log P: -0.7245
• Molar Refractivity: 21.9012 cm^3
• Polarizability: 9.604142 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%