ethyl 5-methyl-3-sulfanylidene-2H,3H-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylate

• ChemBase ID: 276326
• Molecular Formular: C8H9N3O2S2
• Molecular Mass: 243.30596
• Monoisotopic Mass: 243.01361854
• SMILES: n12c(sc(c1C)C(=O)OCC)n[nH]c2=S
• Canonical SMILES: Cc1c(sc2n1c(=S)[nH]n2)C(=O)OCC
• InChI: InChI=1S/C8H9N3O2S2/c1-3-13-6(12)5-4(2)11-7(14)9-10-8(11)15-5/h3H2,1-2H3,(H,9,14)
• InChIKey: CODCQHRCQROTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-3-sulfanylidene-2H,3H-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylate
• Synonyms: ethyl 5-methyl-3-sulfanylidene-2H,3H-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylate

Database IDs

• MDL Number: MFCD09859983
• PubChem SID: 164332236
• PubChem CID: 54594136

CALCULATED PROPERTIES

• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.4726286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.364495
• LogD (pH = 7.4): 2.1292968
• Log P: 2.3687484
• Molar Refractivity: 64.1708 cm^3
• Polarizability: 24.117825 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.487

Product Information

• Purity: 95%