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

• ChemBase ID: 116630
• Molecular Formular: C11H6F3N5OS
• Molecular Mass: 313.2584496
• Monoisotopic Mass: 313.0245155
• SMILES: n1(nnc2c1ncnc2S)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Sc1ncnc2c1nnn2c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H6F3N5OS/c12-11(13,14)20-7-3-1-6(2-4-7)19-9-8(17-18-19)10(21)16-5-15-9/h1-5H,(H,15,16,21)
• InChIKey: UZWLJRGMVXHWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethoxy)phenyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)phenyl]-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• Synonyms: 3-[4-(Trifluoromethoxy)phenyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol

Database IDs

• MDL Number: MFCD16653071
• PubChem SID: 162101627
• PubChem CID: 33678805

CALCULATED PROPERTIES

• Acid pKa: 7.2588253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6384234
• LogD (pH = 7.4): 3.290279
• Log P: 3.6456447
• Molar Refractivity: 66.7429 cm^3
• Polarizability: 26.552923 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.24035

Product Information

• Purity: 95+%