3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thiol

• ChemBase ID: 122166
• Molecular Formular: C5H6N4S2
• Molecular Mass: 186.25794
• Monoisotopic Mass: 186.00338821
• SMILES: n12c(sc(n1)S)nnc2CC
• Canonical SMILES: CCc1nnc2n1nc(s2)S
• InChI: InChI=1S/C5H6N4S2/c1-2-3-6-7-4-9(3)8-5(10)11-4/h2H2,1H3,(H,8,10)
• InChIKey: QPPYXBQCWBDLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thiol
• IUPAC Traditional name: 3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thiol
• Synonyms: 3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thiol

Database IDs

• PubChem SID: 162216519
• PubChem CID: 3003811

CALCULATED PROPERTIES

• Acid pKa: 6.68556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2485491
• LogD (pH = 7.4): 0.54309845
• Log P: 1.2752
• Molar Refractivity: 68.376 cm^3
• Polarizability: 17.013111 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true