4-[(3-butyl-5-oxidanylidene-1-phenethyl-1,2,4-triazol-4-yl)methyl]-3-chloranyl-benzoic acid

Systemtic Name: 4-[(3-butyl-5-oxidanylidene-1-phenethyl-1,2,4-triazol-4-yl)methyl]-3-chloranyl-benzoic acid Openeye Name: 4-[(3-butyl-5-oxo-1-phenethyl-1,2,4-triazol-4-yl)methyl]-3-chloro-benzoic acid CAS Name: 4-[(3-butyl-5-oxo-1-phenethyl-1,2,4-triazol-4-yl)methyl]-3-chlorobenzoic acid IUPAC Name: 4-[(3-butyl-5-oxo-1-phenethyl-1,2,4-triazol-4-yl)methyl]-3-chlorobenzoic acid Traditional Name: 4-[(3-butyl-5-keto-1-phenethyl-1,2,4-triazol-4-yl)methyl]-3-chloro-benzoic acid Formula: C22H24ClN3O3 MolecularWeight: 413.89726

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C(=O)O)Cl)CCC3=CC=CC=C3

Isomeric SMILES

CCCCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C(=O)O)Cl)CCC3=CC=CC=C3

InChI

InChI=1S/C22H24ClN3O3/c1-2-3-9-20-24-26(13-12-16-7-5-4-6-8-16)22(29)25(20)15-18-11-10-17(21(27)28)14-19(18)23/h4-8,10-11,14H,2-3,9,12-13,15H2,1H3,(H,27,28)