1-{6-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}ethan-1-one

• ChemBase ID: 42110
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c12n(c(c(s1)C(=O)C)C)ncn2
• Canonical SMILES: CC(=O)c1sc2n(c1C)ncn2
• InChI: InChI=1S/C7H7N3OS/c1-4-6(5(2)11)12-7-8-3-9-10(4)7/h3H,1-2H3
• InChIKey: KXOWOWVIBUGLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}ethanone
• Synonyms: 1-(6-Methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-1-ethanone; 1-{6-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}ethan-1-one

Database IDs

• MDL Number: MFCD01814533
• PubChem SID: 162046873
• PubChem CID: 2764273

CALCULATED PROPERTIES

• Acid pKa: 14.48325
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6618918
• LogD (pH = 7.4): 0.66189986
• Log P: 0.6619
• Molar Refractivity: 67.6643 cm^3
• Polarizability: 16.704939 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%