3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol

• ChemBase ID: 116773
• Molecular Formular: C5H5N5S
• Molecular Mass: 167.1917
• Monoisotopic Mass: 167.02656619
• SMILES: c12nnn(c1ncnc2S)C
• Canonical SMILES: Cn1nnc2c1ncnc2S
• InChI: InChI=1S/C5H5N5S/c1-10-4-3(8-9-10)5(11)7-2-6-4/h2H,1H3,(H,6,7,11)
• InChIKey: CAHJYIRUGSRHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• IUPAC Traditional name: 3-methyl-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• Synonyms: 3-Methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol

Database IDs

• MDL Number: MFCD11986857
• PubChem SID: 162101865
• PubChem CID: 33679140

CALCULATED PROPERTIES

• Acid pKa: 7.273691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5495938
• LogD (pH = 7.4): 0.20905608
• Log P: 0.55657464
• Molar Refractivity: 54.2143 cm^3
• Polarizability: 16.192337 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.18759

Product Information

• Purity: 95+%