1-(1-adamantyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

Systemtic Name: 1-(1-adamantyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one Openeye Name: 1-(1-adamantyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one CAS Name: 1-(1-adamantyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]-1-propanone IUPAC Name: 1-(1-adamantyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one Traditional Name: 1-(1-adamantyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]propan-1-one Formula: C21H25N3OS MolecularWeight: 367.5077

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)SC4=NNC(=N4)C5=CC=CC=C5

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)SC4=NNC(=N4)C5=CC=CC=C5

InChI

InChI=1S/C21H25N3OS/c1-13(26-20-22-19(23-24-20)17-5-3-2-4-6-17)18(25)21-10-14-7-15(11-21)9-16(8-14)12-21/h2-6,13-16H,7-12H2,1H3,(H,22,23,24)