N-[5-(1-adamantyl)-2-bromanyl-phenyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide

Systemtic Name: N-[5-(1-adamantyl)-2-bromanyl-phenyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide Openeye Name: N-[5-(1-adamantyl)-2-bromo-phenyl]-2-[[4-allyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide CAS Name: N-[5-(1-adamantyl)-2-bromophenyl]-2-[[4-prop-2-enyl-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]acetamide IUPAC Name: N-[5-(1-adamantyl)-2-bromophenyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide Traditional Name: N-[5-(1-adamantyl)-2-bromo-phenyl]-2-[[4-allyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetamide Formula: C28H30BrN5OS MolecularWeight: 564.5397

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C34CC5CC(C3)CC(C5)C4)Br)C6=CN=CC=C6

Isomeric SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C34CC5CC(C3)CC(C5)C4)Br)C6=CN=CC=C6

InChI

InChI=1S/C28H30BrN5OS/c1-2-8-34-26(21-4-3-7-30-16-21)32-33-27(34)36-17-25(35)31-24-12-22(5-6-23(24)29)28-13-18-9-19(14-28)11-20(10-18)15-28/h2-7,12,16,18-20H,1,8-11,13-15,17H2,(H,31,35)