1-(1-adamantyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(1-adamantyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(1-adamantyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-adamantyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(1-adamantyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C22H26N4O3S MolecularWeight: 426.53184

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC(=CC=C5)[N+](=O)[O-]

Isomeric SMILES

CCN1C(=NN=C1SCC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC(=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C22H26N4O3S/c1-2-25-20(17-4-3-5-18(9-17)26(28)29)23-24-21(25)30-13-19(27)22-10-14-6-15(11-22)8-16(7-14)12-22/h3-5,9,14-16H,2,6-8,10-13H2,1H3