N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase ID: 698836
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1c(n[nH]c1CCNC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)NCCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C13H16N4O/c1-10(18)14-8-7-12-15-13(17-16-12)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,14,18)(H,15,16,17)
• InChIKey: UCQVUUNIMXAUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.296561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3215741
• LogD (pH = 7.4): 1.271987
• Log P: 1.3223238
• Molar Refractivity: 70.2094 cm^3
• Polarizability: 26.183437 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.2
• LOG S: -2.47
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5