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

• ChemBase ID: 275914
• Molecular Formular: C6H5N3O2S2
• Molecular Mass: 215.2528
• Monoisotopic Mass: 214.98231842
• SMILES: n12c(sc(c1C)C(=O)O)nnc2S
• Canonical SMILES: Cc1c(sc2n1c(S)nn2)C(=O)O
• InChI: InChI=1S/C6H5N3O2S2/c1-2-3(4(10)11)13-6-8-7-5(12)9(2)6/h1H3,(H,7,12)(H,10,11)
• InChIKey: RVHKKUGGPFYLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917421
• PubChem SID: 164331824
• PubChem CID: 54593922

CALCULATED PROPERTIES

• Acid pKa: 3.0364225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2435822
• LogD (pH = 7.4): -3.7811852
• Log P: 0.204
• Molar Refractivity: 63.4017 cm^3
• Polarizability: 18.496914 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 1.398

Product Information

• Purity: 95%