6-sulfanyl-5H,6H,7H-2,4λ5,8-pyrazolo[1,2-a][1λ5,2,4]triazol-4-ylium chloride

• ChemBase ID: 293451
• Molecular Formular: C5H8ClN3S
• Molecular Mass: 177.65512
• Monoisotopic Mass: 177.01274595
• SMILES: SC1C[n+]2n(C1)cnc2.[Cl-]
• Canonical SMILES: SC1C[n+]2n(C1)cnc2.[Cl-]
• InChI: InChI=1S/C5H7N3S.ClH/c9-5-1-7-3-6-4-8(7)2-5;/h3-5H,1-2H2;1H
• InChIKey: HPBXUFOSZBCEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfanyl-5H,6H,7H-2,4λ^5,8-pyrazolo[1,2-a][1λ^5,2,4]triazol-4-ylium chloride
• IUPAC Traditional name: 6-sulfanyl-5H,6H,7H-2,4λ^5,8-pyrazolo[1,2-a][1λ^5,2,4]triazol-4-ylium chloride
• Synonyms: 6,7-dihydro-6-mercapto-5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium chloride

Database IDs

• CAS Number: 153851-71-9
• PubChem SID: 180678982
• PubChem CID: 10464869

CALCULATED PROPERTIES

• Acid pKa: 9.361364
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.8774786
• LogD (pH = 7.4): -2.7215707
• Log P: -3.9592743
• Molar Refractivity: 59.2538 cm^3
• Polarizability: 14.244749 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%