1-[4-chloranyl-2-(phenylcarbonyl)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxylic acid

Systemtic Name: 1-[4-chloranyl-2-(phenylcarbonyl)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxylic acid Openeye Name: 1-(2-benzoyl-4-chloro-phenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxylic acid CAS Name: 1-(2-benzoyl-4-chlorophenyl)-5-(1-pyrrolidinylmethyl)-1,2,4-triazole-3-carboxylic acid IUPAC Name: 1-(2-benzoyl-4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxylic acid Traditional Name: 1-(2-benzoyl-4-chloro-phenyl)-5-(pyrrolidinomethyl)-1,2,4-triazole-3-carboxylic acid Formula: C21H19ClN4O3 MolecularWeight: 410.85356

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CC2=NC(=NN2C3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1CCN(C1)CC2=NC(=NN2C3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C21H19ClN4O3/c22-15-8-9-17(16(12-15)19(27)14-6-2-1-3-7-14)26-18(13-25-10-4-5-11-25)23-20(24-26)21(28)29/h1-3,6-9,12H,4-5,10-11,13H2,(H,28,29)