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

• ChemBase ID: 445537
• Molecular Formular: C16H14N6
• Molecular Mass: 290.32256
• Monoisotopic Mass: 290.12799448
• SMILES: n1(nc2c(n1)cccc2)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H14N6/c1-2-6-12(7-3-1)10-15-17-16(19-18-15)11-22-20-13-8-4-5-9-14(13)21-22/h1-9H,10-11H2,(H,17,18,19)
• InChIKey: VTRKHKFTIZFVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.105507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4478564
• LogD (pH = 7.4): 3.3732748
• Log P: 3.448975
• Molar Refractivity: 95.7436 cm^3
• Polarizability: 32.404095 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.85
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4