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

Systemtic Name: 2-[4-[(5-but-1-ynyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(5-but-1-ynyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(5-but-1-ynyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(5-but-1-ynyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(5-but-1-ynyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Formula: C26H21N3O2 MolecularWeight: 407.46384

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Descriptors Computed from Structure

Canonical SMILES:

CCC#CC1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C4=CC=CC=C4

Isomeric SMILES

CCC#CC1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C26H21N3O2/c1-2-3-13-24-27-25(21-9-5-4-6-10-21)28-29(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26(30)31/h4-12,14-17H,2,18H2,1H3,(H,30,31)