4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzene-1,2-diol

• ChemBase ID: 123662
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1(nn(nn1)C)c1cc(c(cc1)O)O
• Canonical SMILES: Cn1nnc(n1)c1ccc(c(c1)O)O
• InChI: InChI=1S/C8H8N4O2/c1-12-10-8(9-11-12)5-2-3-6(13)7(14)4-5/h2-4,13-14H,1H3
• InChIKey: KWOMBEZUYJKPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzene-1,2-diol
• IUPAC Traditional name: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzene-1,2-diol
• Synonyms: 4-(2-methyl-2H-tetrazol-5-yl)benzene-1,2-diol

Database IDs

• PubChem SID: 162218015
• PubChem CID: 26316552

CALCULATED PROPERTIES

• Acid pKa: 8.43639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6288017
• LogD (pH = 7.4): 1.5912757
• Log P: 1.6293019
• Molar Refractivity: 72.598 cm^3
• Polarizability: 18.676178 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true