3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Systemtic Name: 3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C16H20N4OS MolecularWeight: 316.4212

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N2C=NN=C2SC3CCCCNC3=O)C

Isomeric SMILES

CC1=CC(=C(C=C1)N2C=NN=C2SC3CCCCNC3=O)C

InChI

InChI=1S/C16H20N4OS/c1-11-6-7-13(12(2)9-11)20-10-18-19-16(20)22-14-5-3-4-8-17-15(14)21/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,17,21)