3-[1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-ol

• ChemBase ID: 846995
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: c1(n(ncn1)c1ccc(cc1)OC)c1c(nccc1)O
• Canonical SMILES: COc1ccc(cc1)n1ncnc1c1cccnc1O
• InChI: InChI=1S/C14H12N4O2/c1-20-11-6-4-10(5-7-11)18-13(16-9-17-18)12-3-2-8-15-14(12)19/h2-9H,1H3,(H,15,19)
• InChIKey: BJNLPDSBKYBZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-ol
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridin-2-ol
• Synonyms: 3-[1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.792609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3128095
• LogD (pH = 7.4): 2.3126893
• Log P: 2.3128633
• Molar Refractivity: 85.2961 cm^3
• Polarizability: 29.021807 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.08
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3