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

• ChemBase ID: 614090
• Molecular Formular: C11H11N7O
• Molecular Mass: 257.25134
• Monoisotopic Mass: 257.10250801
• SMILES: c1(n(c2c(OC)cccc2)ncn1)Cn1nncn1
• Canonical SMILES: COc1ccccc1n1ncnc1Cn1nncn1
• InChI: InChI=1S/C11H11N7O/c1-19-10-5-3-2-4-9(10)18-11(12-7-15-18)6-17-14-8-13-16-17/h2-5,7-8H,6H2,1H3
• InChIKey: WSHOXMKQUQISDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8955965
• LogD (pH = 7.4): 0.89563113
• Log P: 0.89563155
• Molar Refractivity: 81.1637 cm^3
• Polarizability: 25.494497 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.49
• LOG S: -2.35
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 4