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

Systemtic Name: tert-butyl 5-azanyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole-1-carboxylate Openeye Name: tert-butyl 5-amino-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole-1-carboxylate CAS Name: 5-amino-3-[[4-(trifluoromethyl)phenyl]methylthio]-1,2,4-triazole-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 5-amino-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole-1-carboxylate Traditional Name: 5-amino-3-[[4-(trifluoromethyl)benzyl]thio]-1,2,4-triazole-1-carboxylic acid tert-butyl ester Formula: C15H17F3N4O2S MolecularWeight: 374.38129

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1C(=NC(=N1)SCC2=CC=C(C=C2)C(F)(F)F)N

Isomeric SMILES

CC(C)(C)OC(=O)N1C(=NC(=N1)SCC2=CC=C(C=C2)C(F)(F)F)N

InChI

InChI=1S/C15H17F3N4O2S/c1-14(2,3)24-13(23)22-11(19)20-12(21-22)25-8-9-4-6-10(7-5-9)15(16,17)18/h4-7H,8H2,1-3H3,(H2,19,20,21)