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

Systemtic Name: 1-(1-adamantyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(1-adamantyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-adamantyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(1-adamantyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C21H24N4O3S MolecularWeight: 412.50526

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC(=CC=C5)[N+](=O)[O-]

Isomeric SMILES

CN1C(=NN=C1SCC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC(=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O3S/c1-24-19(16-3-2-4-17(8-16)25(27)28)22-23-20(24)29-12-18(26)21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-12H2,1H3