2-[3-[(4-tert-butyl-2,6-dimethyl-phenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]ethanoate

Systemtic Name: 2-[3-[(4-tert-butyl-2,6-dimethyl-phenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]ethanoate Openeye Name: 2-[3-[(4-tert-butyl-2,6-dimethyl-phenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazol-4-yl]acetate CAS Name: 2-[3-[(4-tert-butyl-2,6-dimethylphenyl)methylthio]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetate IUPAC Name: 2-[3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetate Traditional Name: 2-[3-[(4-tert-butyl-2,6-dimethyl-benzyl)thio]-5-(2-thienyl)-1,2,4-triazol-4-yl]acetate Formula: C21H24N3O2S2- MolecularWeight: 414.56416

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CSC2=NN=C(N2CC(=O)[O-])C3=CC=CS3)C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1CSC2=NN=C(N2CC(=O)[O-])C3=CC=CS3)C)C(C)(C)C

InChI

InChI=1S/C21H25N3O2S2/c1-13-9-15(21(3,4)5)10-14(2)16(13)12-28-20-23-22-19(17-7-6-8-27-17)24(20)11-18(25)26/h6-10H,11-12H2,1-5H3,(H,25,26)/p-1