1-(4-methoxyphenyl)-3-methyl-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 386169
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)c1[nH]ccc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1ccc[nH]1)C
• InChI: InChI=1S/C14H14N4O/c1-10-16-14(13-4-3-9-15-13)18(17-10)11-5-7-12(19-2)8-6-11/h3-9,15H,1-2H3
• InChIKey: MICPWVGGNKZSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-methyl-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-methyl-5-(1H-pyrrol-2-yl)-1,2,4-triazole
• Synonyms: 1-(4-methoxyphenyl)-3-methyl-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.623188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5915003
• LogD (pH = 7.4): 2.5915194
• Log P: 2.5915196
• Molar Refractivity: 84.4193 cm^3
• Polarizability: 28.778423 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -2.85
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3