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

• ChemBase ID: 402723
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c([nH]nc1CCc1ccccc1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H18N4O/c1-11(19)15-10-9-14-16-13(17-18-14)8-7-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: UFYZVUURRUGNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.07246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.74235
• LogD (pH = 7.4): 1.7336854
• Log P: 1.7425629
• Molar Refractivity: 74.8104 cm^3
• Polarizability: 27.949566 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.58
• LOG S: -1.58
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6