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

• ChemBase ID: 827982
• Molecular Formular: C16H13F2N3O
• Molecular Mass: 301.2907264
• Monoisotopic Mass: 301.10266849
• SMILES: n1(c(nnc1)Cc1ccc(cc1)OC)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(cc1)Cc1nncn1c1ccc(cc1F)F
• InChI: InChI=1S/C16H13F2N3O/c1-22-13-5-2-11(3-6-13)8-16-20-19-10-21(16)15-7-4-12(17)9-14(15)18/h2-7,9-10H,8H2,1H3
• InChIKey: BTKHWEPXOQXZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2,4-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-triazole
• Synonyms: 4-(2,4-difluorophenyl)-3-(4-methoxybenzyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8608043
• LogD (pH = 7.4): 2.861092
• Log P: 2.861096
• Molar Refractivity: 90.2812 cm^3
• Polarizability: 29.757654 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: 3.41
• LOG S: -4.31
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4