2-[4-[(2-butan-2-yl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[(2-butan-2-yl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(5-pentyl-2-sec-butyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(2-butan-2-yl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(2-butan-2-yl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(5-amyl-2-sec-butyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid Formula: C25H31N3O2 MolecularWeight: 405.53254

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=NN(C(=N1)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(C)CC

Isomeric SMILES

CCCCCC1=NN(C(=N1)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(C)CC

InChI

InChI=1S/C25H31N3O2/c1-4-6-7-12-23-26-24(28(27-23)18(3)5-2)17-19-13-15-20(16-14-19)21-10-8-9-11-22(21)25(29)30/h8-11,13-16,18H,4-7,12,17H2,1-3H3,(H,29,30)