3-(2-methoxyphenyl)-4-(1-phenylethyl)-4H-1,2,4-triazole

• ChemBase ID: 666254
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1(c(c2c(OC)cccc2)nnc1)C(c1ccccc1)C
• Canonical SMILES: COc1ccccc1c1nncn1C(c1ccccc1)C
• InChI: InChI=1S/C17H17N3O/c1-13(14-8-4-3-5-9-14)20-12-18-19-17(20)15-10-6-7-11-16(15)21-2/h3-13H,1-2H3
• InChIKey: PTRBXKQUSYLLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-4-(1-phenylethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyphenyl)-4-(1-phenylethyl)-1,2,4-triazole
• Synonyms: 3-(2-methoxyphenyl)-4-(1-phenylethyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1259658
• LogD (pH = 7.4): 3.1261451
• Log P: 3.1261473
• Molar Refractivity: 94.7219 cm^3
• Polarizability: 32.270008 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -4.17
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4