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

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

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

Isomeric SMILES

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

InChI

InChI=1S/C24H25N3O2/c1-4-6-11-22-25-23(17(3)5-2)26-27(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(28)29/h1,7-10,12-15,17H,5-6,11,16H2,2-3H3,(H,28,29)