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

• ChemBase ID: 421516
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: n1c(n(nc1Cc1c(OC)cccc1)CCO)COC
• Canonical SMILES: COCc1nc(nn1CCO)Cc1ccccc1OC
• InChI: InChI=1S/C14H19N3O3/c1-19-10-14-15-13(16-17(14)7-8-18)9-11-5-3-4-6-12(11)20-2/h3-6,18H,7-10H2,1-2H3
• InChIKey: VBSKSVBXSBGSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methoxymethyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(methoxymethyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-(2-methoxybenzyl)-5-(methoxymethyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Polarizability: 28.746487 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.384086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0816656
• LogD (pH = 7.4): 1.0816776
• Log P: 1.0816777
• Molar Refractivity: 87.1314 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -1.69