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

• ChemBase ID: 276325
• Molecular Formular: C7H7N3O2S2
• Molecular Mass: 229.27938
• Monoisotopic Mass: 228.99796848
• SMILES: n12c(sc(c1C)C(=O)OC)nnc2S
• Canonical SMILES: COC(=O)c1sc2n(c1C)c(nn2)S
• InChI: InChI=1S/C7H7N3O2S2/c1-3-4(5(11)12-2)14-7-9-8-6(13)10(3)7/h1-2H3,(H,8,13)
• InChIKey: SSDAPAZPLDFJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382141
• PubChem SID: 164332235
• PubChem CID: 54594135

CALCULATED PROPERTIES

• Acid pKa: 6.9383264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82059604
• LogD (pH = 7.4): 0.2791113
• Log P: 0.8357
• Molar Refractivity: 68.1708 cm^3
• Polarizability: 20.539968 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%