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

• ChemBase ID: 116627
• Molecular Formular: C10H6ClN5S
• Molecular Mass: 263.70614
• Monoisotopic Mass: 263.0032439
• SMILES: n1(nnc2c1ncnc2S)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nnc2c1ncnc2S
• InChI: InChI=1S/C10H6ClN5S/c11-6-2-1-3-7(4-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
• InChIKey: FFVHDMOFYKMDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653069
• PubChem SID: 162101026
• PubChem CID: 28288722

CALCULATED PROPERTIES

• Acid pKa: 7.1054325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8083372
• LogD (pH = 7.4): 2.3766963
• Log P: 2.8185778
• Molar Refractivity: 68.4774 cm^3
• Polarizability: 26.538734 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.47059

Product Information

• Purity: 95+%