1-(4-methoxy-3-nitro-phenyl)-2-[[5-(phenylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(4-methoxy-3-nitro-phenyl)-2-[[5-(phenylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 2-[(5-benzyl-4-isopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitro-phenyl)ethanone CAS Name: 1-(4-methoxy-3-nitrophenyl)-2-[[5-(phenylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 2-[(5-benzyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone Traditional Name: 2-[(5-benzyl-4-isopropyl-1,2,4-triazol-3-yl)thio]-1-(4-methoxy-3-nitro-phenyl)ethanone Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

CC(C)N1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C21H22N4O4S/c1-14(2)24-20(11-15-7-5-4-6-8-15)22-23-21(24)30-13-18(26)16-9-10-19(29-3)17(12-16)25(27)28/h4-10,12,14H,11,13H2,1-3H3