ethyl 2,6-dimethyl-[1,2,4]triazolo[3,2-b][1,3]thiazole-5-carboxylate

• ChemBase ID: 242967
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: c12n(c(c(s2)C(=O)OCC)C)nc(n1)C
• Canonical SMILES: CCOC(=O)c1sc2n(c1C)nc(n2)C
• InChI: InChI=1S/C9H11N3O2S/c1-4-14-8(13)7-5(2)12-9(15-7)10-6(3)11-12/h4H2,1-3H3
• InChIKey: JCZFDOHQAMOMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578559
• PubChem SID: 164298877
• PubChem CID: 71757130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7666955
• LogD (pH = 7.4): 2.7667
• Log P: 2.7667
• Molar Refractivity: 78.6598 cm^3
• Polarizability: 21.023993 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.76

Product Information

• Purity: 95%