5-ethyl-3-sulfanyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylic acid

• ChemBase ID: 276324
• Molecular Formular: C7H7N3O2S2
• Molecular Mass: 229.27938
• Monoisotopic Mass: 228.99796848
• SMILES: n12c(sc(c1CC)C(=O)O)nnc2S
• Canonical SMILES: CCc1c(sc2n1c(S)nn2)C(=O)O
• InChI: InChI=1S/C7H7N3O2S2/c1-2-3-4(5(11)12)14-7-9-8-6(13)10(3)7/h2H2,1H3,(H,8,13)(H,11,12)
• InChIKey: JYCQFHKGYMLBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-sulfanyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylic acid
• IUPAC Traditional name: 5-ethyl-3-sulfanyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylic acid
• Synonyms: 5-ethyl-3-sulfanyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD19382140
• PubChem SID: 164332234
• PubChem CID: 54594134

CALCULATED PROPERTIES

• Acid pKa: 3.0315359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7779936
• LogD (pH = 7.4): -3.2605712
• Log P: 0.6726
• Molar Refractivity: 67.9257 cm^3
• Polarizability: 20.3067 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%