2-[3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-N,N-dimethylaniline

• ChemBase ID: 866177
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(nc(nn1C)COCC)c1c(N(C)C)cccc1
• Canonical SMILES: CCOCc1nn(c(n1)c1ccccc1N(C)C)C
• InChI: InChI=1S/C14H20N4O/c1-5-19-10-13-15-14(18(4)16-13)11-8-6-7-9-12(11)17(2)3/h6-9H,5,10H2,1-4H3
• InChIKey: XERGCODGFHUJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 2-[5-(ethoxymethyl)-2-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
• Synonyms: 2-[3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.55282
• LogD (pH = 7.4): 2.5590374
• Log P: 2.5591173
• Molar Refractivity: 99.4921 cm^3
• Polarizability: 29.317022 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -2.91
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5