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

• ChemBase ID: 803227
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: n1nc(n(c1)C)C(=O)O
• Canonical SMILES: Cn1cnnc1C(=O)O
• InChI: InChI=1S/C4H5N3O2/c1-7-2-5-6-3(7)4(8)9/h2H,1H3,(H,8,9)
• InChIKey: VWDMYHWYTOQKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 4-METHYL-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.8813603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4448173
• LogD (pH = 7.4): -4.33686
• Log P: -0.96452695
• Molar Refractivity: 30.8591 cm^3
• Polarizability: 10.558829 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%