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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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