3-(1-adamantylmethyl)-5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

Systemtic Name: 3-(1-adamantylmethyl)-5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole Openeye Name: 3-(1-adamantylmethyl)-5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole CAS Name: 3-(1-adamantylmethyl)-5-[(3-bromophenyl)methylthio]-4-ethyl-1,2,4-triazole IUPAC Name: 3-(1-adamantylmethyl)-5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole Traditional Name: 3-(1-adamantylmethyl)-5-[(3-bromobenzyl)thio]-4-ethyl-1,2,4-triazole Formula: C22H28BrN3S MolecularWeight: 446.44682

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC(=CC=C2)Br)CC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC(=CC=C2)Br)CC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C22H28BrN3S/c1-2-26-20(13-22-10-16-6-17(11-22)8-18(7-16)12-22)24-25-21(26)27-14-15-4-3-5-19(23)9-15/h3-5,9,16-18H,2,6-8,10-14H2,1H3