4-(1H-1,2,3,4-tetrazol-5-yl)-2-(4H-1,2,4-triazol-4-yl)phenol

• ChemBase ID: 451923
• Molecular Formular: C9H7N7O
• Molecular Mass: 229.19818
• Monoisotopic Mass: 229.07120788
• SMILES: n1n[nH]c(n1)c1cc(n2cnnc2)c(cc1)O
• Canonical SMILES: Oc1ccc(cc1n1cnnc1)c1nnn[nH]1
• InChI: InChI=1S/C9H7N7O/c17-8-2-1-6(9-12-14-15-13-9)3-7(8)16-4-10-11-5-16/h1-5,17H,(H,12,13,14,15)
• InChIKey: USZKHEQFWIXEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-5-yl)-2-(4H-1,2,4-triazol-4-yl)phenol
• IUPAC Traditional name: 4-(1H-1,2,3,4-tetrazol-5-yl)-2-(1,2,4-triazol-4-yl)phenol
• Synonyms: 4-(1H-tetrazol-5-yl)-2-(4H-1,2,4-triazol-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.319241
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3188514
• LogD (pH = 7.4): -1.8474351
• Log P: -0.2470466
• Molar Refractivity: 83.5657 cm^3
• Polarizability: 22.509863 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.85
• LOG S: -0.88
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 2