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

• ChemBase ID: 513944
• Molecular Formular: C11H11N7
• Molecular Mass: 241.25194
• Monoisotopic Mass: 241.10759339
• SMILES: n1c([nH]nc1Cc1ccccc1)Cn1nnnc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)Cn1cnnn1
• InChI: InChI=1S/C11H11N7/c1-2-4-9(5-3-1)6-10-13-11(15-14-10)7-18-8-12-16-17-18/h1-5,8H,6-7H2,(H,13,14,15)
• InChIKey: IMVZVJCYFGTKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.463318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1610395
• LogD (pH = 7.4): 1.1266544
• Log P: 1.1616046
• Molar Refractivity: 79.682 cm^3
• Polarizability: 24.062613 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -1.99
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4