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

• ChemBase ID: 814255
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: n1(nnc(c1N)C(=O)O)C
• Canonical SMILES: OC(=O)c1nnn(c1N)C
• InChI: InChI=1S/C4H6N4O2/c1-8-3(5)2(4(9)10)6-7-8/h5H2,1H3,(H,9,10)
• InChIKey: MOXBGGNXVOSXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24660-65-9

CALCULATED PROPERTIES

• Acid pKa: 3.66472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8597807
• LogD (pH = 7.4): -3.3456771
• Log P: -0.025971679
• Molar Refractivity: 44.1563 cm^3
• Polarizability: 11.727163 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%