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

• ChemBase ID: 253936
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n12c(C(=O)OCC)ccnc1ncn2
• Canonical SMILES: CCOC(=O)c1ccnc2n1ncn2
• InChI: InChI=1S/C8H8N4O2/c1-2-14-7(13)6-3-4-9-8-10-5-11-12(6)8/h3-5H,2H2,1H3
• InChIKey: NMRMLHJXJBXTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09396707
• PubChem SID: 164309846
• PubChem CID: 22110102

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49283814
• LogD (pH = 7.4): 0.49283862
• Log P: 0.49283862
• Molar Refractivity: 60.2563 cm^3
• Polarizability: 17.888578 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%