1-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 279079
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: c1(nnn(c1)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C7H12N4O2/c1-10(2)3-4-11-5-6(7(12)13)8-9-11/h5H,3-4H2,1-2H3,(H,12,13)
• InChIKey: SKYLJQFZVSJJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11204216
• PubChem SID: 164334989
• PubChem CID: 29082720

CALCULATED PROPERTIES

• Acid pKa: 2.8467302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.649065
• LogD (pH = 7.4): -2.6675673
• Log P: -2.649066
• Molar Refractivity: 58.2217 cm^3
• Polarizability: 17.507204 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.333

Product Information

• Purity: 95%