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

Systemtic Name: 3-[[4-(3-chloranyl-2-methyl-phenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[4-(3-chloro-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[4-(3-chloro-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C20H20ClN5OS MolecularWeight: 413.9237

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)N2C(=NN=C2SC3CCCCNC3=O)C4=CC=NC=C4

Isomeric SMILES

CC1=C(C=CC=C1Cl)N2C(=NN=C2SC3CCCCNC3=O)C4=CC=NC=C4

InChI

InChI=1S/C20H20ClN5OS/c1-13-15(21)5-4-6-16(13)26-18(14-8-11-22-12-9-14)24-25-20(26)28-17-7-2-3-10-23-19(17)27/h4-6,8-9,11-12,17H,2-3,7,10H2,1H3,(H,23,27)