ethyl 1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 294033
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: CCOC(=O)c1c[nH]nn1
• Canonical SMILES: CCOC(=O)c1c[nH]nn1
• InChI: InChI=1S/C5H7N3O2/c1-2-10-5(9)4-3-6-8-7-4/h3H,2H2,1H3,(H,6,7,8)
• InChIKey: BMGCDMZWMQQHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1H-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1H-1,2,3-triazole-4-carboxylate

Database IDs

• CAS Number: 40594-98-7
• MDL Number: MFCD08669518
• PubChem SID: 180679564
• PubChem CID: 6419107

CALCULATED PROPERTIES

• Acid pKa: 6.417528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39350703
• LogD (pH = 7.4): -0.55288374
• Log P: 0.4426892
• Molar Refractivity: 34.5043 cm^3
• Polarizability: 12.656782 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%