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

Systemtic Name: tert-butyl 2-[2-oxidanylidene-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]ethanoate Openeye Name: tert-butyl 2-[2-oxo-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetate CAS Name: 2-[2-oxo-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[2-oxo-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetate Traditional Name: 2-[2-keto-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid tert-butyl ester Formula: C24H26N4O3S MolecularWeight: 450.55324

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CN1C2=CC=CC=C2CCC(C1=O)SC3=NNC(=N3)C4=CC=CC=C4

Isomeric SMILES

CC(C)(C)OC(=O)CN1C2=CC=CC=C2CCC(C1=O)SC3=NNC(=N3)C4=CC=CC=C4

InChI

InChI=1S/C24H26N4O3S/c1-24(2,3)31-20(29)15-28-18-12-8-7-9-16(18)13-14-19(22(28)30)32-23-25-21(26-27-23)17-10-5-4-6-11-17/h4-12,19H,13-15H2,1-3H3,(H,25,26,27)