2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetic acid

• ChemBase ID: 311005
• Molecular Formular: C8H8N4O3S
• Molecular Mass: 240.23912
• Monoisotopic Mass: 240.03171114
• SMILES: n12c(nc(n2)SCC(=O)O)nc(cc1O)C
• Canonical SMILES: OC(=O)CSc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C8H8N4O3S/c1-4-2-5(13)12-7(9-4)10-8(11-12)16-3-6(14)15/h2,13H,3H2,1H3,(H,14,15)
• InChIKey: RFVGNQVLVWPOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetic acid
• Synonyms: [(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]acetic acid

Database IDs

• CAS Number: 67740-23-2
• MDL Number: MFCD00448162

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8060217
• LogD (pH = 7.4): -2.9217317
• Log P: 0.60330105
• Molar Refractivity: 68.3677 cm^3
• Polarizability: 21.355759 Å^3
• Polar Surface Area: 100.61 Å^2