3-[4-[(5-butyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-2-carboxylic acid

Systemtic Name: 3-[4-[(5-butyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-2-carboxylic acid Openeye Name: 3-[4-[(5-butyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-2-carboxylic acid CAS Name: 3-[4-[(5-butyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinecarboxylic acid IUPAC Name: 3-[4-[(5-butyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-2-carboxylic acid Traditional Name: 3-[4-[(5-butyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]picolinic acid Formula: C27H28N4O2 MolecularWeight: 440.53682

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=NN1CC2=CC=C(C=C2)C3=C(N=CC=C3)C(=O)O)CCC4=CC=CC=C4

Isomeric SMILES

CCCCC1=NC(=NN1CC2=CC=C(C=C2)C3=C(N=CC=C3)C(=O)O)CCC4=CC=CC=C4

InChI

InChI=1S/C27H28N4O2/c1-2-3-11-25-29-24(17-14-20-8-5-4-6-9-20)30-31(25)19-21-12-15-22(16-13-21)23-10-7-18-28-26(23)27(32)33/h4-10,12-13,15-16,18H,2-3,11,14,17,19H2,1H3,(H,32,33)