3-[[5-(1-adamantyloxymethyl)-2-tert-butyl-1,2,3-triazol-4-yl]carbonylamino]benzoic acid

Systemtic Name: 3-[[5-(1-adamantyloxymethyl)-2-tert-butyl-1,2,3-triazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[5-(1-adamantyloxymethyl)-2-tert-butyl-triazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[5-(1-adamantyloxymethyl)-2-tert-butyl-4-triazolyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-(1-adamantyloxymethyl)-2-tert-butyltriazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[5-(1-adamantyloxymethyl)-2-tert-butyl-triazole-4-carbonyl]amino]benzoic acid Formula: C25H32N4O4 MolecularWeight: 452.54598

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N1N=C(C(=N1)C(=O)NC2=CC=CC(=C2)C(=O)O)COC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(C)(C)N1N=C(C(=N1)C(=O)NC2=CC=CC(=C2)C(=O)O)COC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H32N4O4/c1-24(2,3)29-27-20(14-33-25-11-15-7-16(12-25)9-17(8-15)13-25)21(28-29)22(30)26-19-6-4-5-18(10-19)23(31)32/h4-6,10,15-17H,7-9,11-14H2,1-3H3,(H,26,30)(H,31,32)