N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

Systemtic Name: N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Openeye Name: N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide CAS Name: N-[[4-(4-fluorophenyl)-5-(phenacylthio)-1,2,4-triazol-3-yl]methyl]-1-adamantanecarboxamide IUPAC Name: N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Traditional Name: N-[[4-(4-fluorophenyl)-5-(phenacylthio)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Formula: C28H29FN4O2S MolecularWeight: 504.618863

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=NN=C(N4C5=CC=C(C=C5)F)SCC(=O)C6=CC=CC=C6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=NN=C(N4C5=CC=C(C=C5)F)SCC(=O)C6=CC=CC=C6

InChI

InChI=1S/C28H29FN4O2S/c29-22-6-8-23(9-7-22)33-25(31-32-27(33)36-17-24(34)21-4-2-1-3-5-21)16-30-26(35)28-13-18-10-19(14-28)12-20(11-18)15-28/h1-9,18-20H,10-17H2,(H,30,35)