2-chloro-5-acetamido-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 543303
• Molecular Formular: C13H14ClN5O2
• Molecular Mass: 307.73556
• Monoisotopic Mass: 307.08360239
• SMILES: c1(C(=O)NC(c2ncn[nH]2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(c1ncn[nH]1)NC(=O)c1cc(NC(=O)C)ccc1Cl
• InChI: InChI=1S/C13H14ClN5O2/c1-7(12-15-6-16-19-12)17-13(21)10-5-9(18-8(2)20)3-4-11(10)14/h3-7H,1-2H3,(H,17,21)(H,18,20)(H,15,16,19)
• InChIKey: REKAILUVJQPWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223392
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.87252605
• LogD (pH = 7.4): 0.814211
• Log P: 0.87338537
• Molar Refractivity: 80.9959 cm^3
• Polarizability: 29.23513 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -2.81
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4