2-[1-(2-hydroxyethyl)-5-(2-oxidanylidenepropyl)-3-sulfanyl-1,2,4-triazolidin-4-yl]ethanoic acid

Systemtic Name: 2-[1-(2-hydroxyethyl)-5-(2-oxidanylidenepropyl)-3-sulfanyl-1,2,4-triazolidin-4-yl]ethanoic acid Openeye Name: 2-[5-acetonyl-1-(2-hydroxyethyl)-3-sulfanyl-1,2,4-triazolidin-4-yl]acetic acid CAS Name: 2-[1-(2-hydroxyethyl)-3-mercapto-5-(2-oxopropyl)-1,2,4-triazolidin-4-yl]acetic acid IUPAC Name: 2-[1-(2-hydroxyethyl)-5-(2-oxopropyl)-3-sulfanyl-1,2,4-triazolidin-4-yl]acetic acid Traditional Name: 2-[5-acetonyl-1-(2-hydroxyethyl)-3-mercapto-1,2,4-triazolidin-4-yl]acetic acid Formula: C9H17N3O4S MolecularWeight: 263.31398

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC1N(NC(N1CC(=O)O)S)CCO

Isomeric SMILES

CC(=O)CC1N(NC(N1CC(=O)O)S)CCO

InChI

InChI=1S/C9H17N3O4S/c1-6(14)4-7-11(5-8(15)16)9(17)10-12(7)2-3-13/h7,9-10,13,17H,2-5H2,1H3,(H,15,16)