tert-butyl 5-acetamido-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole-1-carboxylate

Systemtic Name: tert-butyl 5-acetamido-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole-1-carboxylate Openeye Name: tert-butyl 5-acetamido-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole-1-carboxylate CAS Name: 5-acetamido-3-[[4-(trifluoromethyl)phenyl]methylthio]-1,2,4-triazole-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 5-acetamido-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole-1-carboxylate Traditional Name: 5-acetamido-3-[[4-(trifluoromethyl)benzyl]thio]-1,2,4-triazole-1-carboxylic acid tert-butyl ester Formula: C17H19F3N4O3S MolecularWeight: 416.41797

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=NC(=NN1C(=O)OC(C)(C)C)SCC2=CC=C(C=C2)C(F)(F)F

Isomeric SMILES

CC(=O)NC1=NC(=NN1C(=O)OC(C)(C)C)SCC2=CC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C17H19F3N4O3S/c1-10(25)21-13-22-14(23-24(13)15(26)27-16(2,3)4)28-9-11-5-7-12(8-6-11)17(18,19)20/h5-8H,9H2,1-4H3,(H,21,22,23,25)