1-[[5-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

Systemtic Name: 1-[[5-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-[[2-(1-azepanyl)-2-oxoethyl]thio]-4-(3-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C22H30N6O2S MolecularWeight: 442.5776

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=NN=C(N2C3=CN=CC=C3)CN4CCCCCC4=O

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=NN=C(N2C3=CN=CC=C3)CN4CCCCCC4=O

InChI

InChI=1S/C22H30N6O2S/c29-20-10-4-3-7-14-27(20)16-19-24-25-22(28(19)18-9-8-11-23-15-18)31-17-21(30)26-12-5-1-2-6-13-26/h8-9,11,15H,1-7,10,12-14,16-17H2