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

Systemtic Name: 3-[[5-(1-adamantyloxymethyl)-2-phenyl-1,2,3-triazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[5-(1-adamantyloxymethyl)-2-phenyl-triazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[5-(1-adamantyloxymethyl)-2-phenyl-4-triazolyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-(1-adamantyloxymethyl)-2-phenyltriazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[5-(1-adamantyloxymethyl)-2-phenyl-triazole-4-carbonyl]amino]benzoic acid Formula: C27H28N4O4 MolecularWeight: 472.53562

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)OCC4=NN(N=C4C(=O)NC5=CC=CC(=C5)C(=O)O)C6=CC=CC=C6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)OCC4=NN(N=C4C(=O)NC5=CC=CC(=C5)C(=O)O)C6=CC=CC=C6

InChI

InChI=1S/C27H28N4O4/c32-25(28-21-6-4-5-20(12-21)26(33)34)24-23(29-31(30-24)22-7-2-1-3-8-22)16-35-27-13-17-9-18(14-27)11-19(10-17)15-27/h1-8,12,17-19H,9-11,13-16H2,(H,28,32)(H,33,34)