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

Systemtic Name: N-[[4-(4-nitrophenyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Openeye Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide CAS Name: N-[[4-(4-nitrophenyl)-5-(phenylmethylthio)-1,2,4-triazol-3-yl]methyl]-1-adamantanecarboxamide IUPAC Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Traditional Name: N-[[5-(benzylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Formula: C27H29N5O3S MolecularWeight: 503.61586

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=NN=C(N4C5=CC=C(C=C5)[N+](=O)[O-])SCC6=CC=CC=C6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=NN=C(N4C5=CC=C(C=C5)[N+](=O)[O-])SCC6=CC=CC=C6

InChI

InChI=1S/C27H29N5O3S/c33-25(27-13-19-10-20(14-27)12-21(11-19)15-27)28-16-24-29-30-26(36-17-18-4-2-1-3-5-18)31(24)22-6-8-23(9-7-22)32(34)35/h1-9,19-21H,10-17H2,(H,28,33)