ethyl 1-hydroxy-1H-1,2,3-triazole-5-carboxylate

• ChemBase ID: 798682
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: n1(nncc1C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cnnn1O
• InChI: InChI=1S/C5H7N3O3/c1-2-11-5(9)4-3-6-7-8(4)10/h3,10H,2H2,1H3
• InChIKey: ZYOVPECQFUYTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-hydroxy-1H-1,2,3-triazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxy-1,2,3-triazole-4-carboxylate
• Synonyms: 1-hydroxy-1h-1,2,3-triazole-5-carboxylic acid ethyl ester

Database IDs

• CAS Number: 137156-41-3

CALCULATED PROPERTIES

• Acid pKa: 4.9480815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1483468
• LogD (pH = 7.4): -2.6084898
• Log P: -0.49546504
• Molar Refractivity: 46.8377 cm^3
• Polarizability: 13.3559 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%