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

Systemtic Name: 1-[[5-(oxolan-2-ylmethylsulfanyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[4-(3-pyridyl)-5-(tetrahydrofuran-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-(2-oxolanylmethylthio)-4-(3-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-(oxolan-2-ylmethylsulfanyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[4-(3-pyridyl)-5-(tetrahydrofurfurylthio)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C19H25N5O2S MolecularWeight: 387.4991

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SCC4CCCO4

Isomeric SMILES

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SCC4CCCO4

InChI

InChI=1S/C19H25N5O2S/c25-18-8-2-1-3-10-23(18)13-17-21-22-19(27-14-16-7-5-11-26-16)24(17)15-6-4-9-20-12-15/h4,6,9,12,16H,1-3,5,7-8,10-11,13-14H2