1-[[5-(2,6-dimethylpyrimidin-4-yl)sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

Systemtic Name: 1-[[5-(2,6-dimethylpyrimidin-4-yl)sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-(2,6-dimethylpyrimidin-4-yl)sulfanyl-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-[(2,6-dimethyl-4-pyrimidinyl)thio]-4-(3-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-(2,6-dimethylpyrimidin-4-yl)sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-[(2,6-dimethylpyrimidin-4-yl)thio]-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C20H23N7OS MolecularWeight: 409.50792

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)C)SC2=NN=C(N2C3=CN=CC=C3)CN4CCCCCC4=O

Isomeric SMILES

CC1=CC(=NC(=N1)C)SC2=NN=C(N2C3=CN=CC=C3)CN4CCCCCC4=O

InChI

InChI=1S/C20H23N7OS/c1-14-11-18(23-15(2)22-14)29-20-25-24-17(27(20)16-7-6-9-21-12-16)13-26-10-5-3-4-8-19(26)28/h6-7,9,11-12H,3-5,8,10,13H2,1-2H3