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

• ChemBase ID: 30770
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: c1(nc(n[nH]1)C)C(=O)O
• Canonical SMILES: Cc1nc([nH]n1)C(=O)O
• InChI: InChI=1S/C4H5N3O2/c1-2-5-3(4(8)9)7-6-2/h1H3,(H,8,9)(H,5,6,7)
• InChIKey: QMTMACYGCXTDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7169-98-4
• MDL Number: MFCD02932744
• PubChem SID: 160994077
• PubChem CID: 20649096

CALCULATED PROPERTIES

• Acid pKa: 3.0982935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2592561
• LogD (pH = 7.4): -3.3785582
• Log P: 0.116060585
• Molar Refractivity: 30.2773 cm^3
• Polarizability: 10.553122 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

InterBioScreen - BB_SC-6064

NO resynth.