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

Systemtic Name: 1-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C27H30N4OS MolecularWeight: 458.6183

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=NC=C6

Isomeric SMILES

CCC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=NC=C6

InChI

InChI=1S/C27H30N4OS/c1-2-18-3-5-23(6-4-18)31-25(22-7-9-28-10-8-22)29-30-26(31)33-17-24(32)27-14-19-11-20(15-27)13-21(12-19)16-27/h3-10,19-21H,2,11-17H2,1H3