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

Systemtic Name: 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Openeye Name: 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid CAS Name: 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]propanoic acid IUPAC Name: 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Traditional Name: 2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]propionic acid Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SC(C)C(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SC(C)C(=O)O

InChI

InChI=1S/C21H23N3O3S/c1-3-4-14-27-18-12-10-16(11-13-18)19-22-23-21(28-15(2)20(25)26)24(19)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,25,26)