1-(azepan-1-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[[4-(o-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-azepanyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[[4-(o-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C22H25N5OS MolecularWeight: 407.5318

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=NN=C2SCC(=O)N3CCCCCC3)C4=CC=NC=C4

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN=C2SCC(=O)N3CCCCCC3)C4=CC=NC=C4

InChI

InChI=1S/C22H25N5OS/c1-17-8-4-5-9-19(17)27-21(18-10-12-23-13-11-18)24-25-22(27)29-16-20(28)26-14-6-2-3-7-15-26/h4-5,8-13H,2-3,6-7,14-16H2,1H3