methyl 7-methyl-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 123675
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: n12c(nc(n1)c1ccncc1)ncc(c2C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2n(c1C)nc(n2)c1ccncc1
• InChI: InChI=1S/C13H11N5O2/c1-8-10(12(19)20-2)7-15-13-16-11(17-18(8)13)9-3-5-14-6-4-9/h3-7H,1-2H3
• InChIKey: LOJFQLFDUIFACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methyl-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-methyl-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: methyl 7-methyl-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• PubChem SID: 162218028
• PubChem CID: 16423166

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7226436
• LogD (pH = 7.4): 1.7235885
• Log P: 1.7236005
• Molar Refractivity: 94.0341 cm^3
• Polarizability: 27.114899 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true