tert-butyl 2-[(5-oxidanylidene-4-phenethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoate

Systemtic Name: tert-butyl 2-[(5-oxidanylidene-4-phenethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoate Openeye Name: tert-butyl 2-[(5-oxo-4-phenethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate CAS Name: 2-[(5-oxo-4-phenethyl-1H-1,2,4-triazol-3-yl)thio]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[(5-oxo-4-phenethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate Traditional Name: 2-[(5-keto-4-phenethyl-1H-1,2,4-triazol-3-yl)thio]acetic acid tert-butyl ester Formula: C16H21N3O3S MolecularWeight: 335.42124

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CSC1=NNC(=O)N1CCC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)OC(=O)CSC1=NNC(=O)N1CCC2=CC=CC=C2

InChI

InChI=1S/C16H21N3O3S/c1-16(2,3)22-13(20)11-23-15-18-17-14(21)19(15)10-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,21)