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

Systemtic Name: 2-[4-[(3-butanoyl-5-but-1-ynyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(3-butanoyl-5-but-1-ynyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[[5-but-1-ynyl-3-(1-oxobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(3-butanoyl-5-but-1-ynyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(5-but-1-ynyl-3-butyryl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Formula: C24H23N3O3 MolecularWeight: 401.45772

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=NN(C(=N1)C#CCC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCC(=O)C1=NN(C(=N1)C#CCC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C24H23N3O3/c1-3-5-11-22-25-23(21(28)8-4-2)26-27(22)16-17-12-14-18(15-13-17)19-9-6-7-10-20(19)24(29)30/h6-7,9-10,12-15H,3-4,8,16H2,1-2H3,(H,29,30)