N-{2-[1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]propan-2-yl}acetamide

• ChemBase ID: 706739
• Molecular Formular: C11H20N4O2
• Molecular Mass: 240.3021
• Monoisotopic Mass: 240.1586259
• SMILES: c1(n(ncn1)CC(O)CC)C(NC(=O)C)(C)C
• Canonical SMILES: CCC(Cn1ncnc1C(NC(=O)C)(C)C)O
• InChI: InChI=1S/C11H20N4O2/c1-5-9(17)6-15-10(12-7-13-15)11(3,4)14-8(2)16/h7,9,17H,5-6H2,1-4H3,(H,14,16)
• InChIKey: ZORNEPMQLDKGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.774566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.017138299
• LogD (pH = 7.4): -0.017108764
• Log P: -0.017106742
• Molar Refractivity: 75.822 cm^3
• Polarizability: 24.619766 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.79
• LOG S: -1.59
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5