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

• ChemBase ID: 116642
• Molecular Formular: C11H8ClN5S
• Molecular Mass: 277.73272
• Monoisotopic Mass: 277.01889396
• SMILES: n1(nnc2c1ncnc2S)c1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)n1nnc2c1ncnc2S
• InChI: InChI=1S/C11H8ClN5S/c1-6-2-3-7(4-8(6)12)17-10-9(15-16-17)11(18)14-5-13-10/h2-5H,1H3,(H,13,14,18)
• InChIKey: ZUQCDSVOZQSHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653077
• PubChem SID: 162101795
• PubChem CID: 28288730

CALCULATED PROPERTIES

• Acid pKa: 7.199896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3237395
• LogD (pH = 7.4): 2.944557
• Log P: 3.331999
• Molar Refractivity: 73.5186 cm^3
• Polarizability: 28.298365 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.76659

Product Information

• Purity: 95+%