3-(1-adamantyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

Systemtic Name: 3-(1-adamantyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole Openeye Name: 3-(1-adamantyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole CAS Name: 3-(1-adamantyl)-5-[(4-nitrophenyl)methylthio]-4-phenyl-1,2,4-triazole IUPAC Name: 3-(1-adamantyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole Traditional Name: 3-(1-adamantyl)-5-[(4-nitrobenzyl)thio]-4-phenyl-1,2,4-triazole Formula: C25H26N4O2S MolecularWeight: 446.56454

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NN=C(N4C5=CC=CC=C5)SCC6=CC=C(C=C6)[N+](=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NN=C(N4C5=CC=CC=C5)SCC6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C25H26N4O2S/c30-29(31)22-8-6-17(7-9-22)16-32-24-27-26-23(28(24)21-4-2-1-3-5-21)25-13-18-10-19(14-25)12-20(11-18)15-25/h1-9,18-20H,10-16H2