1-{[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 354237
• Molecular Formular: C17H16N8O
• Molecular Mass: 348.36194
• Monoisotopic Mass: 348.14470717
• SMILES: c1(n(nc(n1)c1ccccc1)c1c(OC)cccc1)Cn1c(nnn1)N
• Canonical SMILES: COc1ccccc1n1nc(nc1Cn1nnnc1N)c1ccccc1
• InChI: InChI=1S/C17H16N8O/c1-26-14-10-6-5-9-13(14)25-15(11-24-17(18)20-22-23-24)19-16(21-25)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H2,18,20,23)
• InChIKey: FGSHCYVSGIUOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 1-{[2-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazol-5-amine
• Synonyms: 1-{[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 109.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.313843
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6268668
• LogD (pH = 7.4): 2.6268737
• Log P: 2.626874
• Molar Refractivity: 121.058 cm^3
• Polarizability: 36.870213 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 109.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -4.17