4-[2-(3-methoxyphenyl)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 339395
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1(c2c(c3cc(OC)ccc3)cccc2)cnnc1
• Canonical SMILES: COc1cccc(c1)c1ccccc1n1cnnc1
• InChI: InChI=1S/C15H13N3O/c1-19-13-6-4-5-12(9-13)14-7-2-3-8-15(14)18-10-16-17-11-18/h2-11H,1H3
• InChIKey: MZQGPNYSBVUDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methoxyphenyl)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[2-(3-methoxyphenyl)phenyl]-1,2,4-triazole
• Synonyms: 4-(3'-methoxybiphenyl-2-yl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.14
• Polar Surface Area: 39.94 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2653782
• LogD (pH = 7.4): 2.265511
• Log P: 2.2655127
• Molar Refractivity: 85.822 cm^3
• Polarizability: 30.05888 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3