1-(azepan-1-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-azepanyl)-2-[[4-methyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[[4-methyl-5-(4-pyrrolidinosulfonylphenyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C21H29N5O3S2 MolecularWeight: 463.61666

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC(=O)N2CCCCCC2)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

Isomeric SMILES

CN1C(=NN=C1SCC(=O)N2CCCCCC2)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C21H29N5O3S2/c1-24-20(17-8-10-18(11-9-17)31(28,29)26-14-6-7-15-26)22-23-21(24)30-16-19(27)25-12-4-2-3-5-13-25/h8-11H,2-7,12-16H2,1H3