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

• ChemBase ID: 633632
• Molecular Formular: C11H11N7O
• Molecular Mass: 257.25134
• Monoisotopic Mass: 257.10250801
• SMILES: c1(n(cnn1)c1ccc(cc1)OC)Cc1nnn[nH]1
• Canonical SMILES: COc1ccc(cc1)n1cnnc1Cc1nnn[nH]1
• InChI: InChI=1S/C11H11N7O/c1-19-9-4-2-8(3-5-9)18-7-12-15-11(18)6-10-13-16-17-14-10/h2-5,7H,6H2,1H3,(H,13,14,16,17)
• InChIKey: GRZQQEDKYDXMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5593886
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69495636
• LogD (pH = 7.4): -1.3784429
• Log P: 0.20902665
• Molar Refractivity: 81.5862 cm^3
• Polarizability: 25.509825 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -1.51
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 4