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

Systemtic Name: 1-[(5-phenacylsulfanyl-4-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]azepan-2-one Openeye Name: 1-[[5-phenacylsulfanyl-4-(2-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-(phenacylthio)-4-(2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[(5-phenacylsulfanyl-4-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]azepan-2-one Traditional Name: 1-[[5-(phenacylthio)-4-(2-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C22H23N5O2S MolecularWeight: 421.51532

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CC=CC=N3)SCC(=O)C4=CC=CC=C4

Isomeric SMILES

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CC=CC=N3)SCC(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H23N5O2S/c28-18(17-9-3-1-4-10-17)16-30-22-25-24-20(27(22)19-11-6-7-13-23-19)15-26-14-8-2-5-12-21(26)29/h1,3-4,6-7,9-11,13H,2,5,8,12,14-16H2