N-(1-propyl-1H-1,2,3-triazol-4-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 665241
• Molecular Formular: C9H13N7O
• Molecular Mass: 235.24582
• Monoisotopic Mass: 235.11815807
• SMILES: c1(nnn(c1)CCC)NC(=O)Cn1ncnc1
• Canonical SMILES: CCCn1cc(nn1)NC(=O)Cn1cncn1
• InChI: InChI=1S/C9H13N7O/c1-2-3-15-4-8(13-14-15)12-9(17)5-16-7-10-6-11-16/h4,6-7H,2-3,5H2,1H3,(H,12,17)
• InChIKey: HJHBPLXGCZGYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-propyl-1H-1,2,3-triazol-4-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-(1-propyl-1,2,3-triazol-4-yl)-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-(1-propyl-1H-1,2,3-triazol-4-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.842718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1474369
• LogD (pH = 7.4): 0.1474921
• Log P: 0.14764354
• Molar Refractivity: 85.3439 cm^3
• Polarizability: 22.22744 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.5
• LOG S: -1.8
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5