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

Systemtic Name: 2-[4-[(5-butyl-3-pentanoyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(5-butyl-3-pentanoyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[[5-butyl-3-(1-oxopentyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(5-butyl-3-pentanoyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(5-butyl-3-valeryl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Formula: C25H29N3O3 MolecularWeight: 419.51606

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)CCCC

Isomeric SMILES

CCCCC1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)CCCC

InChI

InChI=1S/C25H29N3O3/c1-3-5-11-22(29)24-26-23(12-6-4-2)28(27-24)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)25(30)31/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,30,31)