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

• ChemBase ID: 788095
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1(c(nc(n1)COCC)CCNC(=O)C)c1c(cc(cc1)Cl)C
• Canonical SMILES: CCOCc1nn(c(n1)CCNC(=O)C)c1ccc(cc1C)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-4-23-10-15-19-16(7-8-18-12(3)22)21(20-15)14-6-5-13(17)9-11(14)2/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,22)
• InChIKey: PZDMSAJSWLHZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.876091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3875744
• LogD (pH = 7.4): 2.3875785
• Log P: 2.3875785
• Molar Refractivity: 91.2098 cm^3
• Polarizability: 34.94779 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.62
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7