3-[[3,5-bis(2-oxidanylidenepropyl)-1,2,4-triazol-4-yl]carbamothioylsulfanyl]propane-1-sulfonic acid

Systemtic Name: 3-[[3,5-bis(2-oxidanylidenepropyl)-1,2,4-triazol-4-yl]carbamothioylsulfanyl]propane-1-sulfonic acid Openeye Name: 3-[(3,5-diacetonyl-1,2,4-triazol-4-yl)carbamothioylsulfanyl]propane-1-sulfonic acid CAS Name: 3-[[[[3,5-bis(2-oxopropyl)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]thio]-1-propanesulfonic acid IUPAC Name: 3-[[3,5-bis(2-oxopropyl)-1,2,4-triazol-4-yl]carbamothioylsulfanyl]propane-1-sulfonic acid Traditional Name: 3-[(3,5-diacetonyl-1,2,4-triazol-4-yl)thiocarbamoylthio]propane-1-sulfonic acid Formula: C12H18N4O5S3 MolecularWeight: 394.49012

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC1=NN=C(N1NC(=S)SCCCS(=O)(=O)O)CC(=O)C

Isomeric SMILES

CC(=O)CC1=NN=C(N1NC(=S)SCCCS(=O)(=O)O)CC(=O)C

InChI

InChI=1S/C12H18N4O5S3/c1-8(17)6-10-13-14-11(7-9(2)18)16(10)15-12(22)23-4-3-5-24(19,20)21/h3-7H2,1-2H3,(H,15,22)(H,19,20,21)