2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid

• ChemBase ID: 293503
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: Cc1nnc(CC(=O)O)[nH]1
• Canonical SMILES: Cc1nnc([nH]1)CC(=O)O
• InChI: InChI=1S/C5H7N3O2/c1-3-6-4(8-7-3)2-5(9)10/h2H2,1H3,(H,9,10)(H,6,7,8)
• InChIKey: RIRHAWIZPRZONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid; 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetic acid; 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetic acid
• IUPAC Traditional name: (5-methyl-2H-1,2,4-triazol-3-yl)acetic acid; (5-methyl-4H-1,2,4-triazol-3-yl)acetic acid; (5-methyl-1H-1,2,4-triazol-3-yl)acetic acid
• Synonyms: (3-methyl-1H-1,2,4-triazol-5-yl)acetic acid; 2-(5-Methyl-4H-1,2,4-triazol-3-yl)acetic acid; (5-METHYL-2H-[1,2,4]TRIAZOL-3-YL)-ACETIC ACID; 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetic acid

Database IDs

• CAS Number: 720706-28-5
• MDL Number: MFCD05864547
• PubChem SID: 180679034
• PubChem CID: 7019477

CALCULATED PROPERTIES

• Acid pKa: 3.425219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9124179
• LogD (pH = 7.4): -3.2641728
• Log P: -0.0027775557
• Molar Refractivity: 34.3287 cm^3
• Polarizability: 12.360746 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%