1-[3-(4-ethoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazine

• ChemBase ID: 116680
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1(nnc2c1ncnc2N1CCNCC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1nnc2c1ncnc2N1CCNCC1
• InChI: InChI=1S/C16H19N7O/c1-2-24-13-5-3-12(4-6-13)23-16-14(20-21-23)15(18-11-19-16)22-9-7-17-8-10-22/h3-6,11,17H,2,7-10H2,1H3
• InChIKey: CSSNFTGNAXJMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-ethoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazine
• IUPAC Traditional name: 1-[3-(4-ethoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazine
• Synonyms: 3-(4-ethoxyphenyl)-7-piperazin-1-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

Database IDs

• MDL Number: MFCD11986810
• PubChem SID: 162101849
• PubChem CID: 33678887

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0175221
• LogD (pH = 7.4): 0.5937989
• Log P: 1.8925781
• Molar Refractivity: 92.0586 cm^3
• Polarizability: 35.2509 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.107

Product Information

• Purity: 95+%