[2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate CAS Name: 4-[(1H-1,2,4-triazol-5-ylthio)methyl]benzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate Traditional Name: 4-[(1H-1,2,4-triazol-5-ylthio)methyl]benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)COC(=O)C4=CC=C(C=C4)CSC5=NC=NN5

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)COC(=O)C4=CC=C(C=C4)CSC5=NC=NN5

InChI

InChI=1S/C22H25N3O3S/c26-19(22-8-15-5-16(9-22)7-17(6-15)10-22)11-28-20(27)18-3-1-14(2-4-18)12-29-21-23-13-24-25-21/h1-4,13,15-17H,5-12H2,(H,23,24,25)