3-[(3-heptadecyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)carbamoylamino]benzenesulfonic acid

Systemtic Name: 3-[(3-heptadecyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)carbamoylamino]benzenesulfonic acid Openeye Name: 3-[(3-heptadecyl-5-thioxo-1H-1,2,4-triazol-4-yl)carbamoylamino]benzenesulfonic acid CAS Name: 3-[[[(3-heptadecyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]-oxomethyl]amino]benzenesulfonic acid IUPAC Name: 3-[(3-heptadecyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)carbamoylamino]benzenesulfonic acid Traditional Name: 3-[(3-heptadecyl-5-thioxo-1H-1,2,4-triazol-4-yl)carbamoylamino]besylic acid Formula: C26H43N5O4S2 MolecularWeight: 553.78072

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NNC(=S)N1NC(=O)NC2=CC(=CC=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NNC(=S)N1NC(=O)NC2=CC(=CC=C2)S(=O)(=O)O

InChI

InChI=1S/C26H43N5O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-28-29-26(36)31(24)30-25(32)27-22-18-17-19-23(21-22)37(33,34)35/h17-19,21H,2-16,20H2,1H3,(H,29,36)(H2,27,30,32)(H,33,34,35)