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

Systemtic Name: 1-[[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxidanylidene-ethyl]sulfanyl-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-[2-(3-methylbenzofuran-2-yl)-2-oxo-ethyl]sulfanyl-4-(2-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-[[2-(3-methyl-2-benzofuranyl)-2-oxoethyl]thio]-4-(2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-[[2-keto-2-(3-methylbenzofuran-2-yl)ethyl]thio]-4-(2-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C25H25N5O3S MolecularWeight: 475.5627

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(OC2=CC=CC=C12)C(=O)CSC3=NN=C(N3C4=CC=CC=N4)CN5CCCCCC5=O

Isomeric SMILES

CC1=C(OC2=CC=CC=C12)C(=O)CSC3=NN=C(N3C4=CC=CC=N4)CN5CCCCCC5=O

InChI

InChI=1S/C25H25N5O3S/c1-17-18-9-4-5-10-20(18)33-24(17)19(31)16-34-25-28-27-22(30(25)21-11-6-7-13-26-21)15-29-14-8-2-3-12-23(29)32/h4-7,9-11,13H,2-3,8,12,14-16H2,1H3