2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[4-ethyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[4-ethyl-5-(4-pyrrolidinosulfonylphenyl)-1,2,4-triazol-3-yl]thio]acetic acid Formula: C16H20N4O4S2 MolecularWeight: 396.4844

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(=O)O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

Isomeric SMILES

CCN1C(=NN=C1SCC(=O)O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

InChI

InChI=1S/C16H20N4O4S2/c1-2-20-15(17-18-16(20)25-11-14(21)22)12-5-7-13(8-6-12)26(23,24)19-9-3-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,21,22)