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

• ChemBase ID: 34418
• Molecular Formular: C8H9N5O2
• Molecular Mass: 207.18936
• Monoisotopic Mass: 207.07562455
• SMILES: n12c(c(cnc1ncn2)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnc2n(c1N)ncn2
• InChI: InChI=1S/C8H9N5O2/c1-2-15-7(14)5-3-10-8-11-4-12-13(8)6(5)9/h3-4H,2,9H2,1H3
• InChIKey: WXSXMQHHGMMINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 7-amino[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 92673-40-0
• MDL Number: MFCD05856881
• PubChem SID: 160997725
• PubChem CID: 974047

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48320195
• LogD (pH = 7.4): 0.48320255
• Log P: 0.48320258
• Molar Refractivity: 64.3325 cm^3
• Polarizability: 19.048994 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