N-[2-[4-(1,3-benzodioxol-5-yl)-5-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]ethanamide

Systemtic Name: N-[2-[4-(1,3-benzodioxol-5-yl)-5-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]ethanamide Openeye Name: N-[2-[4-(1,3-benzodioxol-5-yl)-5-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide CAS Name: N-[2-[4-(1,3-benzodioxol-5-yl)-5-[[2-(3-nitrophenyl)-2-oxoethyl]thio]-1,2,4-triazol-3-yl]ethyl]acetamide IUPAC Name: N-[2-[4-(1,3-benzodioxol-5-yl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide Traditional Name: N-[2-[4-(1,3-benzodioxol-5-yl)-5-[[2-keto-2-(3-nitrophenyl)ethyl]thio]-1,2,4-triazol-3-yl]ethyl]acetamide Formula: C21H19N5O6S MolecularWeight: 469.47046

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCC1=NN=C(N1C2=CC3=C(C=C2)OCO3)SCC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC(=O)NCCC1=NN=C(N1C2=CC3=C(C=C2)OCO3)SCC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H19N5O6S/c1-13(27)22-8-7-20-23-24-21(25(20)15-5-6-18-19(10-15)32-12-31-18)33-11-17(28)14-3-2-4-16(9-14)26(29)30/h2-6,9-10H,7-8,11-12H2,1H3,(H,22,27)