[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase ID: 575210
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c1(nc([nH]n1)CO)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n[nH]c(n1)CO)OC
• InChI: InChI=1S/C11H13N3O3/c1-16-7-4-3-5-8(17-2)10(7)11-12-9(6-15)13-14-11/h3-5,15H,6H2,1-2H3,(H,12,13,14)
• InChIKey: MEVHJQDNMKWOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanol
• IUPAC Traditional name: [5-(2,6-dimethoxyphenyl)-2H-1,2,4-triazol-3-yl]methanol
• Synonyms: [3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.296035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0056175
• LogD (pH = 7.4): 0.95590144
• Log P: 1.0062948
• Molar Refractivity: 73.3999 cm^3
• Polarizability: 24.053915 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -1.14
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 4