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

Systemtic Name: 3-[[5-(1-adamantyloxymethyl)-2-(2-bromophenyl)-1,2,3-triazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[5-(1-adamantyloxymethyl)-2-(2-bromophenyl)triazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[5-(1-adamantyloxymethyl)-2-(2-bromophenyl)-4-triazolyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-(1-adamantyloxymethyl)-2-(2-bromophenyl)triazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[5-(1-adamantyloxymethyl)-2-(2-bromophenyl)triazole-4-carbonyl]amino]benzoic acid Formula: C27H27BrN4O4 MolecularWeight: 551.43168

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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=C6Br

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)OCC4=NN(N=C4C(=O)NC5=CC=CC(=C5)C(=O)O)C6=CC=CC=C6Br

InChI

InChI=1S/C27H27BrN4O4/c28-21-6-1-2-7-23(21)32-30-22(15-36-27-12-16-8-17(13-27)10-18(9-16)14-27)24(31-32)25(33)29-20-5-3-4-19(11-20)26(34)35/h1-7,11,16-18H,8-10,12-15H2,(H,29,33)(H,34,35)