5-methyl-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 122177
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: c1(n[nH]nc1C)C(=O)O
• Canonical SMILES: Cc1n[nH]nc1C(=O)O
• InChI: InChI=1S/C4H5N3O2/c1-2-3(4(8)9)6-7-5-2/h1H3,(H,8,9)(H,5,6,7)
• InChIKey: VCFOEWURSYAGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-2H-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-methyl-2H-1,2,3-triazole-4-carboxylic acid

Database IDs

• CAS Number: 832737-27-6
• MDL Number: MFCD04968763; MFCD00227384
• PubChem SID: 162216530
• PubChem CID: 4436040

CALCULATED PROPERTIES

• Acid pKa: 2.8069463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.959518
• LogD (pH = 7.4): -3.817135
• Log P: -0.3234669
• Molar Refractivity: 30.1497 cm^3
• Polarizability: 10.545086 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.574

Product Information

• Purity: 95%