[1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate

Systemtic Name: [1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate Openeye Name: [2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 4-(1,2,4-triazol-1-yl)benzoate CAS Name: 4-(1,2,4-triazol-1-yl)benzoic acid [1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate Traditional Name: 4-(1,2,4-triazol-1-yl)benzoic acid [2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C22H25N3O3 MolecularWeight: 379.4522

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC=C(C=C4)N5C=NC=N5

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC=C(C=C4)N5C=NC=N5

InChI

InChI=1S/C22H25N3O3/c1-14(20(26)22-9-15-6-16(10-22)8-17(7-15)11-22)28-21(27)18-2-4-19(5-3-18)25-13-23-12-24-25/h2-5,12-17H,6-11H2,1H3