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

Systemtic Name: 3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[4-(2,6-diethylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C23H27N5OS MolecularWeight: 421.55838

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SC3CCCCNC3=O)C4=CN=CC=C4

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SC3CCCCNC3=O)C4=CN=CC=C4

InChI

InChI=1S/C23H27N5OS/c1-3-16-9-7-10-17(4-2)20(16)28-21(18-11-8-13-24-15-18)26-27-23(28)30-19-12-5-6-14-25-22(19)29/h7-11,13,15,19H,3-6,12,14H2,1-2H3,(H,25,29)