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

Systemtic Name: 2-[4-[(5-but-1-ynyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(5-but-1-ynyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(5-but-1-ynyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(5-but-1-ynyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(5-but-1-ynyl-3-phenethyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Formula: C28H25N3O2 MolecularWeight: 435.517

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Descriptors Computed from Structure

Canonical SMILES:

CCC#CC1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)CCC4=CC=CC=C4

Isomeric SMILES

CCC#CC1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)CCC4=CC=CC=C4

InChI

InChI=1S/C28H25N3O2/c1-2-3-13-27-29-26(19-16-21-9-5-4-6-10-21)30-31(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28(32)33/h4-12,14-15,17-18H,2,16,19-20H2,1H3,(H,32,33)