N-(2-methoxyethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 522692
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C12H14N4O2/c1-18-8-7-13-12(17)11-9-14-15-16(11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,17)
• InChIKey: FIZUTWCNFQTYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-methoxyethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.241171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6255302
• LogD (pH = 7.4): 0.6255299
• Log P: 0.6255305
• Molar Refractivity: 67.6728 cm^3
• Polarizability: 25.596798 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -1.85
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5