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

• ChemBase ID: 123934
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: n1c(nnn1Cc1ccccc1)c1cc(c(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1O)c1nnn(n1)Cc1ccccc1
• InChI: InChI=1S/C14H12N4O2/c19-12-7-6-11(8-13(12)20)14-15-17-18(16-14)9-10-4-2-1-3-5-10/h1-8,19-20H,9H2
• InChIKey: OWFXQLMFKARFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218287
• PubChem CID: 28643007

CALCULATED PROPERTIES

• Acid pKa: 8.435517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3546417
• LogD (pH = 7.4): 3.3170435
• Log P: 3.3551428
• Molar Refractivity: 97.2106 cm^3
• Polarizability: 28.22204 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true