1-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

Systemtic Name: 1-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-[(E)-cinnamyl]sulfanyl-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-[[(E)-3-phenylprop-2-enyl]thio]-4-(3-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-[[(E)-cinnamyl]thio]-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C23H25N5OS MolecularWeight: 419.5425

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SCC=CC4=CC=CC=C4

Isomeric SMILES

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SC/C=C/C4=CC=CC=C4

InChI

InChI=1S/C23H25N5OS/c29-22-13-5-2-6-15-27(22)18-21-25-26-23(28(21)20-12-7-14-24-17-20)30-16-8-11-19-9-3-1-4-10-19/h1,3-4,7-12,14,17H,2,5-6,13,15-16,18H2/b11-8+