1-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 262115
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: c1(nnn(c1)CCO)C(=O)O
• Canonical SMILES: OCCn1nnc(c1)C(=O)O
• InChI: InChI=1S/C5H7N3O3/c9-2-1-8-3-4(5(10)11)6-7-8/h3,9H,1-2H2,(H,10,11)
• InChIKey: BNFYIPJNVQYQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11213557
• PubChem SID: 164318025
• PubChem CID: 12554276

CALCULATED PROPERTIES

• Acid pKa: 3.0243611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0669527
• LogD (pH = 7.4): -4.0980926
• Log P: -0.62643874
• Molar Refractivity: 46.4949 cm^3
• Polarizability: 13.068078 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.013

Product Information

• Purity: 95%