887139-31-3

Basic information

• Product Name: methyl-{4-[5-oxo-1-(4-trifluoromethoxy-benzyl)-1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid tert-butyl ester
• Synonyms: methyl-{4-[5-oxo-1-(4-trifluoromethoxy-benzyl)-1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid tert-butyl ester
• CAS NO: 887139-31-3
• Molecular Weight: 478.471
• Mol File: 887139-31-3.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: methyl-{4-[5-oxo-1-(4-trifluoromethoxy-benzyl)-1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid tert-butyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: methyl-{4-[5-oxo-1-(4-trifluoromethoxy-benzyl)-1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid tert-butyl ester(887139-31-3)
• EPA Substance Registry System: methyl-{4-[5-oxo-1-(4-trifluoromethoxy-benzyl)-1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid tert-butyl ester(887139-31-3)

Safety Data

• Hazardous Substances Data: 887139-31-3(Hazardous Substances Data)

Upstream product

• 887138-69-4 methyl-[4-(5-oxo-1,5-dihydro-[1,2,4]triazol-4-yl)benzyl]carbamic acid tert-butyl ester 
• 65796-00-1 1-(chloromethyl)-4-(trifluoromethoxy)benzene 

Downstream Products

• 887139-89-1 4-(4-methylaminomethyl-phenyl)-2-(4-trifluoromethoxy-benzyl)-2,4-dihydro-[1,2,4]triazol-3-one 

Relevant articles and documents

Structure-based optimization of azole antifungal agents by CoMFA, CoMSIA, and molecular docking

In a continuing effort to develop highly potent azole antifungal agents, the three-dimensional quantitative structure-activity relationship methods, CoMFA and CoMSIA, were applied using a set of novel azole antifungal compounds. The binding mode of the compounds at the active site of lanosterol 14α-demethylase was further explored using the flexible docking method. Various hydrophobic, van der Waals, π-π stacking, and hydrogen bonding interactions were observed between the azoles and the enzyme. Based on results from the molecular modeling, a receptor-based pharmacophore model was established to guide the rational optimization of the azole antifungal agents. Thus, a total of 57 novel azoles were designed and synthesized by a three-step optimization process. In vitro antifungal assay revealed that the antifungal activities of these novel azoles were greatly improved, which confirmed the reliability of the model from molecular modeling.