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

• ChemBase ID: 123871
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: c12n(nc(n1)COC)C(C=C(N2)C(=O)O)c1ccccc1
• Canonical SMILES: COCc1nn2c(n1)NC(=CC2c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H14N4O3/c1-21-8-12-16-14-15-10(13(19)20)7-11(18(14)17-12)9-5-3-2-4-6-9/h2-7,11H,8H2,1H3,(H,19,20)(H,15,16,17)
• InChIKey: RIXYFADMRCDOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218224
• PubChem CID: 49651903

CALCULATED PROPERTIES

• Acid pKa: 3.889585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.21454735
• LogD (pH = 7.4): -1.8431802
• Log P: 1.4082462
• Molar Refractivity: 89.3476 cm^3
• Polarizability: 28.315746 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true