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

Systemtic Name: 1-[[5-(2-methylpropylsulfanyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-isobutylsulfanyl-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-(2-methylpropylthio)-4-(3-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-(2-methylpropylsulfanyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-(isobutylthio)-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C18H25N5OS MolecularWeight: 359.489

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=NN=C(N1C2=CN=CC=C2)CN3CCCCCC3=O

Isomeric SMILES

CC(C)CSC1=NN=C(N1C2=CN=CC=C2)CN3CCCCCC3=O

InChI

InChI=1S/C18H25N5OS/c1-14(2)13-25-18-21-20-16(23(18)15-7-6-9-19-11-15)12-22-10-5-3-4-8-17(22)24/h6-7,9,11,14H,3-5,8,10,12-13H2,1-2H3