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

Systemtic Name: (2S)-2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate Openeye Name: (2S)-2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate CAS Name: (2S)-2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]propanoate IUPAC Name: (2S)-2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate Traditional Name: (2S)-2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]propionate Formula: C21H22N3O3S- MolecularWeight: 396.48268

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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)S[C@@H](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)/p-1/t15-/m0/s1