1-(2,4-difluorophenyl)-3-(ethoxymethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 435158
• Molecular Formular: C15H15F2N5O
• Molecular Mass: 319.3093064
• Monoisotopic Mass: 319.12446657
• SMILES: n1(c(nc(n1)COCC)Cn1cncc1)c1c(cc(cc1)F)F
• Canonical SMILES: CCOCc1nn(c(n1)Cn1cncc1)c1ccc(cc1F)F
• InChI: InChI=1S/C15H15F2N5O/c1-2-23-9-14-19-15(8-21-6-5-18-10-21)22(20-14)13-4-3-11(16)7-12(13)17/h3-7,10H,2,8-9H2,1H3
• InChIKey: UMNFAMOGKUNUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-3-(ethoxymethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-3-(ethoxymethyl)-5-(imidazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2,4-difluorophenyl)-3-(ethoxymethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.553207
• LogD (pH = 7.4): 2.1257346
• Log P: 2.1929119
• Molar Refractivity: 81.6441 cm^3
• Polarizability: 30.32932 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -3.29
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6