6-(2-hydroxyethyl)-3-methyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid

• ChemBase ID: 31497
• Molecular Formular: C9H10N4O4
• Molecular Mass: 238.2001
• Monoisotopic Mass: 238.07020482
• SMILES: n12c([nH]c(c(c1=O)CCO)C(=O)O)nnc2C
• Canonical SMILES: OCCc1c([nH]c2n(c1=O)c(C)nn2)C(=O)O
• InChI: InChI=1S/C9H10N4O4/c1-4-11-12-9-10-6(8(16)17)5(2-3-14)7(15)13(4)9/h14H,2-3H2,1H3,(H,10,12)(H,16,17)
• InChIKey: VTDSJGZIGKAWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-3-methyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 6-(2-hydroxyethyl)-3-methyl-5-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid
• Synonyms: 6-(2-Hydroxy-ethyl)-3-methyl-5-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD07403503
• PubChem SID: 160994804
• PubChem CID: 6501005

CALCULATED PROPERTIES

• Acid pKa: 2.742208
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.2193303
• LogD (pH = 7.4): -5.027578
• Log P: -1.5284483
• Molar Refractivity: 59.1633 cm^3
• Polarizability: 20.686117 Å^3
• Polar Surface Area: 117.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false