3-(4-ethoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol

• ChemBase ID: 116615
• Molecular Formular: C12H11N5OS
• Molecular Mass: 273.31364
• Monoisotopic Mass: 273.068431
• SMILES: n1(nnc2c1ncnc2S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1nnc2c1ncnc2S
• InChI: InChI=1S/C12H11N5OS/c1-2-18-9-5-3-8(4-6-9)17-11-10(15-16-17)12(19)14-7-13-11/h3-7H,2H2,1H3,(H,13,14,19)
• InChIKey: MNKOZNQWJFMJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653063
• PubChem SID: 162102178
• PubChem CID: 28288744

CALCULATED PROPERTIES

• Acid pKa: 7.285293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4068718
• LogD (pH = 7.4): 2.072205
• Log P: 2.4136698
• Molar Refractivity: 74.8844 cm^3
• Polarizability: 29.019354 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.13859

Product Information

• Purity: 95+%