7-amino-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 40953
• Molecular Formular: C7H7N5O2S
• Molecular Mass: 225.22778
• Monoisotopic Mass: 225.03204549
• SMILES: n12c(nc(n2)SC)ncc(c1N)C(=O)O
• Canonical SMILES: CSc1nn2c(n1)ncc(c2N)C(=O)O
• InChI: InChI=1S/C7H7N5O2S/c1-15-7-10-6-9-2-3(5(13)14)4(8)12(6)11-7/h2H,8H2,1H3,(H,13,14)
• InChIKey: LGVRZGGAFXBZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-amino-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-amino-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid; 7-amino-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid; 7-Amino-2-(methylsulfanyl)[1,2,4]triazolo-[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 113967-71-8
• MDL Number: MFCD00067817
• PubChem SID: 162045716
• PubChem CID: 2774833

CALCULATED PROPERTIES

• Acid pKa: 4.295766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14100769
• LogD (pH = 7.4): -1.8785715
• Log P: 1.0875037
• Molar Refractivity: 67.5197 cm^3
• Polarizability: 20.07563 Å^3
• Polar Surface Area: 106.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 °C; 275°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%