3-[2-(1-adamantyl)ethylsulfanyl]-4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazole

Systemtic Name: 3-[2-(1-adamantyl)ethylsulfanyl]-4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazole Openeye Name: 3-[2-(1-adamantyl)ethylsulfanyl]-4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazole CAS Name: 3-[2-(1-adamantyl)ethylthio]-4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazole IUPAC Name: 3-[2-(1-adamantyl)ethylsulfanyl]-4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazole Traditional Name: 3-[2-(1-adamantyl)ethylthio]-4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazole Formula: C28H33N3S MolecularWeight: 443.64672

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C(=NN=C2SCCC34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6)C

Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=NN=C2SCCC34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6)C

InChI

InChI=1S/C28H33N3S/c1-19-8-9-25(12-20(19)2)31-26(24-6-4-3-5-7-24)29-30-27(31)32-11-10-28-16-21-13-22(17-28)15-23(14-21)18-28/h3-9,12,21-23H,10-11,13-18H2,1-2H3