1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid

Systemtic Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid Openeye Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid CAS Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyrrolecarboxylic acid IUPAC Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid Traditional Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid Formula: C22H28N4O2 MolecularWeight: 380.48332

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN(C(=N1)CCCC)CC2=CC=C(C=C2)N3C=CC=C3C(=O)O

Isomeric SMILES

CCCCC1=NN(C(=N1)CCCC)CC2=CC=C(C=C2)N3C=CC=C3C(=O)O

InChI

InChI=1S/C22H28N4O2/c1-3-5-9-20-23-21(10-6-4-2)26(24-20)16-17-11-13-18(14-12-17)25-15-7-8-19(25)22(27)28/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,27,28)