3-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

Systemtic Name: 3-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Openeye Name: 3-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid CAS Name: 3-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]propanoic acid IUPAC Name: 3-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Traditional Name: 3-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]propionic acid Formula: C21H23N3O2S MolecularWeight: 381.49122

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCCC(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCCC(=O)O

InChI

InChI=1S/C21H23N3O2S/c1-21(2,3)16-11-9-15(10-12-16)19-22-23-20(27-14-13-18(25)26)24(19)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,26)