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

Systemtic Name: 2-[4-[(3-butyl-5-but-1-ynyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(3-butyl-5-but-1-ynyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(3-butyl-5-but-1-ynyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(3-butyl-5-but-1-ynyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(3-butyl-5-but-1-ynyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Formula: C24H25N3O2 MolecularWeight: 387.4742

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN(C(=N1)C#CCC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCCC1=NN(C(=N1)C#CCC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C24H25N3O2/c1-3-5-11-22-25-23(12-6-4-2)27(26-22)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)24(28)29/h7-10,13-16H,3-5,11,17H2,1-2H3,(H,28,29)