5-(3-benzyl-1H-1,2,4-triazol-5-yl)-1H-1,3-benzodiazole

• ChemBase ID: 774999
• Molecular Formular: C16H13N5
• Molecular Mass: 275.30792
• Monoisotopic Mass: 275.11709544
• SMILES: n1c([nH]nc1Cc1ccccc1)c1cc2nc[nH]c2cc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C16H13N5/c1-2-4-11(5-3-1)8-15-19-16(21-20-15)12-6-7-13-14(9-12)18-10-17-13/h1-7,9-10H,8H2,(H,17,18)(H,19,20,21)
• InChIKey: XTHXUKGPYHDFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzyl-1H-1,2,4-triazol-5-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(5-benzyl-2H-1,2,4-triazol-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5-(3-benzyl-1H-1,2,4-triazol-5-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8100533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0207434
• LogD (pH = 7.4): 3.1595917
• Log P: 3.3036506
• Molar Refractivity: 92.2779 cm^3
• Polarizability: 32.239536 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.03
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3