tert-butyl 2-[2-oxidanylidene-3-[(5-pyridin-4-yl-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-pyridin-4-yl-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-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetate CAS Name: 2-[2-oxo-3-[(5-pyridin-4-yl-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-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetate Traditional Name: 2-[2-keto-3-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]thio]-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid tert-butyl ester Formula: C23H25N5O3S MolecularWeight: 451.5413

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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=NC=C4

Isomeric SMILES

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

InChI

InChI=1S/C23H25N5O3S/c1-23(2,3)31-19(29)14-28-17-7-5-4-6-15(17)8-9-18(21(28)30)32-22-25-20(26-27-22)16-10-12-24-13-11-16/h4-7,10-13,18H,8-9,14H2,1-3H3,(H,25,26,27)