2-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]acetic acid

• ChemBase ID: 239149
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: c1(nnn(c1)CC(=O)O)C(O)C
• Canonical SMILES: OC(=O)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C6H9N3O3/c1-4(10)5-2-9(8-7-5)3-6(11)12/h2,4,10H,3H2,1H3,(H,11,12)
• InChIKey: NEFLDPKMRIMEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]acetic acid
• Synonyms: 2-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD22378683
• PubChem SID: 164295059
• PubChem CID: 71756339

CALCULATED PROPERTIES

• Acid pKa: 3.264986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8352094
• LogD (pH = 7.4): -4.052243
• Log P: -0.6189003
• Molar Refractivity: 50.1906 cm^3
• Polarizability: 14.946438 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -1.496

Product Information

• Purity: 95%