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

• ChemBase ID: 324749
• Molecular Formular: C11H11N7
• Molecular Mass: 241.25194
• Monoisotopic Mass: 241.10759339
• SMILES: n1(c(nnc1)Cc1nnn[nH]1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1Cc1nnn[nH]1
• InChI: InChI=1S/C11H11N7/c1-8-3-2-4-9(5-8)18-7-12-15-11(18)6-10-13-16-17-14-10/h2-5,7H,6H2,1H3,(H,13,14,16,17)
• InChIKey: JZYLGBMKARHMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.559388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.023864217
• LogD (pH = 7.4): -0.70735025
• Log P: 0.8801193
• Molar Refractivity: 80.1642 cm^3
• Polarizability: 24.731033 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -1.86
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3