3-[2-(1-adamantyl)-2-oxidanylidene-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one

Systemtic Name: 3-[2-(1-adamantyl)-2-oxidanylidene-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[2-(1-adamantyl)-2-oxo-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[[2-(1-adamantyl)-2-oxoethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[[2-(1-adamantyl)-2-keto-ethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C22H27N3O2S MolecularWeight: 397.53368

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)CSC4=NNC(=O)N4CCC5=CC=CC=C5

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)CSC4=NNC(=O)N4CCC5=CC=CC=C5

InChI

InChI=1S/C22H27N3O2S/c26-19(22-11-16-8-17(12-22)10-18(9-16)13-22)14-28-21-24-23-20(27)25(21)7-6-15-4-2-1-3-5-15/h1-5,16-18H,6-14H2,(H,23,27)