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

• ChemBase ID: 837589
• Molecular Formular: C12H13N7
• Molecular Mass: 255.27852
• Monoisotopic Mass: 255.12324345
• SMILES: n1c([nH]nc1CCc1ccccc1)Cn1nnnc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)Cn1cnnn1
• InChI: InChI=1S/C12H13N7/c1-2-4-10(5-3-1)6-7-11-14-12(16-15-11)8-19-9-13-17-18-19/h1-5,9H,6-8H2,(H,14,15,16)
• InChIKey: ITCWUUCNJNOVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2395935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5816267
• LogD (pH = 7.4): 1.5757804
• Log P: 1.5818439
• Molar Refractivity: 84.283 cm^3
• Polarizability: 25.823883 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.22
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5