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

Systemtic Name: 3-[[5-(1-adamantyloxymethyl)-1-(2-chlorophenyl)-1,2,3-triazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[5-(1-adamantyloxymethyl)-1-(2-chlorophenyl)triazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[5-(1-adamantyloxymethyl)-1-(2-chlorophenyl)-4-triazolyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-(1-adamantyloxymethyl)-1-(2-chlorophenyl)triazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[5-(1-adamantyloxymethyl)-1-(2-chlorophenyl)triazole-4-carbonyl]amino]benzoic acid Formula: C27H27ClN4O4 MolecularWeight: 506.98068

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)OCC4=C(N=NN4C5=CC=CC=C5Cl)C(=O)NC6=CC=CC(=C6)C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)OCC4=C(N=NN4C5=CC=CC=C5Cl)C(=O)NC6=CC=CC(=C6)C(=O)O

InChI

InChI=1S/C27H27ClN4O4/c28-21-6-1-2-7-22(21)32-23(15-36-27-12-16-8-17(13-27)10-18(9-16)14-27)24(30-31-32)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)