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

• ChemBase ID: 120811
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: n12c(nc(n2)COC)ncc(c1C)C(=O)O
• Canonical SMILES: COCc1nn2c(n1)ncc(c2C)C(=O)O
• InChI: InChI=1S/C9H10N4O3/c1-5-6(8(14)15)3-10-9-11-7(4-16-2)12-13(5)9/h3H,4H2,1-2H3,(H,14,15)
• InChIKey: BGCZSZNQTGJUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-(methoxymethyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 2-(methoxymethyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• PubChem SID: 162215164
• PubChem CID: 53215284

CALCULATED PROPERTIES

• Acid pKa: 3.4780645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6134039
• LogD (pH = 7.4): -3.0235848
• Log P: 0.40109184
• Molar Refractivity: 67.0886 cm^3
• Polarizability: 20.147554 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true