1-{[1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 470965
• Molecular Formular: C13H13F2N7O
• Molecular Mass: 321.2854264
• Monoisotopic Mass: 321.11496451
• SMILES: c1(n(nc(n1)CCOC)c1cc(c(cc1)F)F)Cn1nnnc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1cnnn1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H13F2N7O/c1-23-5-4-12-17-13(7-21-8-16-19-20-21)22(18-12)9-2-3-10(14)11(15)6-9/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: FZZLYGJSXUQXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazole
• Synonyms: 1-{[1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2977666
• LogD (pH = 7.4): 1.2978016
• Log P: 1.2978021
• Molar Refractivity: 91.22 cm^3
• Polarizability: 28.629175 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.19
• LOG S: -2.56
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6