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

• ChemBase ID: 116645
• Molecular Formular: C12H11N5O2S
• Molecular Mass: 289.31304
• Monoisotopic Mass: 289.06334562
• SMILES: n1(nnc2c1ncnc2S)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1nnc2c1ncnc2S
• InChI: InChI=1S/C12H11N5O2S/c1-18-8-4-3-7(5-9(8)19-2)17-11-10(15-16-17)12(20)14-6-13-11/h3-6H,1-2H3,(H,13,14,20)
• InChIKey: LECSFSDINFJWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653078
• PubChem SID: 162102180
• PubChem CID: 28288753

CALCULATED PROPERTIES

• Acid pKa: 7.2267776
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8914218
• LogD (pH = 7.4): 1.5265695
• Log P: 1.8991905
• Molar Refractivity: 76.599 cm^3
• Polarizability: 29.711111 Å^3
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.54033

Product Information

• Purity: 95+%