CAS 731001-98-2

2-[[4-(2-Methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]acetic acid

Description:

2-[[4-(2-Methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]acetic acid, with the CAS number 731001-98-2, is a chemical compound characterized by its unique structure that includes a triazole ring and a thioether linkage. This compound typically exhibits properties associated with both acidic and aromatic functionalities, making it potentially useful in various applications, including pharmaceuticals and agrochemicals. The presence of the methoxyphenyl group contributes to its lipophilicity, which can influence its bioavailability and interaction with biological targets. Additionally, the triazole moiety is known for its role in medicinal chemistry, often exhibiting antifungal and antibacterial properties. The thioacetic acid component may impart additional reactivity, allowing for further chemical modifications. Overall, this compound's characteristics suggest it may have significant potential in drug development or as a biochemical tool, although specific biological activity and solubility would depend on the context of its use and formulation.

Formula: C₁₂H₁₃N₃O₃S

InChI: InChI=1S/C12H13N3O3S/c1-8-13-14-12(19-7-11(16)17)15(8)9-5-3-4-6-10(9)18-2/h3-6H,7H2,1-2H3,(H,16,17)

InChI key: InChIKey=BIORTDPZPGFJGS-UHFFFAOYSA-N

SMILES: S(CC(O)=O)C=1N(C(C)=NN1)C2=C(OC)C=CC=C2

Synonyms:

• Acetic acid, [[4-(2-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-
• 2-[[4-(2-Methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]acetic acid
• Acetic acid, 2-[[4-(2-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-
• 2-[[4-(2-Methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-{[4-(2-Methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

CAS: 731001-98-2

Versatile small molecule scaffold

Formula: C₁₂H₁₃N₃O₃S

Purity: Min. 95%

Molecular weight: 279.32 g/mol

Ref: 3D-GEB00198