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

• ChemBase ID: 116567
• Molecular Formular: C11H9N5S
• Molecular Mass: 243.28766
• Monoisotopic Mass: 243.05786631
• SMILES: n1(nnc2c1ncnc2S)Cc1ccccc1
• Canonical SMILES: Sc1ncnc2c1nnn2Cc1ccccc1
• InChI: InChI=1S/C11H9N5S/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17)
• InChIKey: TXHITBZOVLIDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07774506
• PubChem SID: 162101576
• PubChem CID: 6409925

CALCULATED PROPERTIES

• Acid pKa: 7.557563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2774005
• LogD (pH = 7.4): 2.0628707
• Log P: 2.2810478
• Molar Refractivity: 78.8269 cm^3
• Polarizability: 25.74963 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.97559

Product Information

• Purity: 95+%