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

• ChemBase ID: 863835
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(nc(n(n1)c1ccccc1)CCNC(=O)C)Cn1ncnc1
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C15H17N7O/c1-12(23)17-8-7-15-19-14(9-21-11-16-10-18-21)20-22(15)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H,17,23)
• InChIKey: FFGJGEQPFYCONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47421497
• LogD (pH = 7.4): 0.474433
• Log P: 0.4744358
• Molar Refractivity: 97.7382 cm^3
• Polarizability: 32.39084 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -2.73
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6