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

Systemtic Name: 3-[[4-(3-chloranyl-4-methoxy-phenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[4-(3-chloro-4-methoxy-phenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[4-(3-chloro-4-methoxy-phenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C21H21ClN4O2S MolecularWeight: 428.93504

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)N2C(=NN=C2SC3CCCCNC3=O)C4=CC=CC=C4)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)N2C(=NN=C2SC3CCCCNC3=O)C4=CC=CC=C4)Cl

InChI

InChI=1S/C21H21ClN4O2S/c1-28-17-11-10-15(13-16(17)22)26-19(14-7-3-2-4-8-14)24-25-21(26)29-18-9-5-6-12-23-20(18)27/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3,(H,23,27)