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

• ChemBase ID: 116639
• Molecular Formular: C12H11N5S
• Molecular Mass: 257.31424
• Monoisotopic Mass: 257.07351638
• SMILES: n1(nnc2c1ncnc2S)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nnc2c1ncnc2S
• InChI: InChI=1S/C12H11N5S/c1-7-3-8(2)5-9(4-7)17-11-10(15-16-17)12(18)14-6-13-11/h3-6H,1-2H3,(H,13,14,18)
• InChIKey: FSURVIOKHANVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653076
• PubChem SID: 162101630
• PubChem CID: 28288704

CALCULATED PROPERTIES

• Acid pKa: 7.723878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.238885
• LogD (pH = 7.4): 3.080421
• Log P: 3.241376
• Molar Refractivity: 73.755 cm^3
• Polarizability: 28.19241 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.54859

Product Information

• Purity: 95+%