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

Systemtic Name: 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[[3-butyl-5-(tert-butylthio)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[3-butyl-5-(tert-butylthio)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid Formula: C24H29N3O2S MolecularWeight: 423.57096

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)SC(C)(C)C

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)SC(C)(C)C

InChI

InChI=1S/C24H29N3O2S/c1-5-6-11-21-25-26-23(30-24(2,3)4)27(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22(28)29/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,28,29)