3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 123170
• Molecular Formular: C9H6FN5S
• Molecular Mass: 235.2408432
• Monoisotopic Mass: 235.03279444
• SMILES: n12c(sc(n2)N)nnc1c1c(F)cccc1
• Canonical SMILES: Nc1nn2c(s1)nnc2c1ccccc1F
• InChI: InChI=1S/C9H6FN5S/c10-6-4-2-1-3-5(6)7-12-13-9-15(7)14-8(11)16-9/h1-4H,(H2,11,14)
• InChIKey: CUPBWHCZYYOFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

Database IDs

• PubChem SID: 162217523
• PubChem CID: 23006527

CALCULATED PROPERTIES

• Acid pKa: 14.563074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8298995
• LogD (pH = 7.4): 1.8298999
• Log P: 1.8299
• Molar Refractivity: 91.317 cm^3
• Polarizability: 21.40725 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true