methyl 7-amino-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 60854
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: n12c(nc(n2)c2ccccc2)ncc(c1N)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2n(c1N)nc(n2)c1ccccc1
• InChI: InChI=1S/C13H11N5O2/c1-20-12(19)9-7-15-13-16-11(17-18(13)10(9)14)8-5-3-2-4-6-8/h2-7H,14H2,1H3
• InChIKey: AEHSLEZXKDAZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-amino-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-amino-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: methyl 7-amino-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate; Methyl 7-amino-2-phenyl[1,2,4]triazolo-[1,5-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD13816248
• PubChem SID: 162026595
• PubChem CID: 43839815

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6451046
• LogD (pH = 7.4): 2.6451058
• Log P: 2.6451058
• Molar Refractivity: 94.995 cm^3
• Polarizability: 27.374334 Å^3
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false