1-(6-diethoxyphosphorylhexyl)-5-(phenylcarbonylcarbamothioylamino)-1,2,3-triazole-4-carboxamide

Systemtic Name: 1-(6-diethoxyphosphorylhexyl)-5-(phenylcarbonylcarbamothioylamino)-1,2,3-triazole-4-carboxamide Openeye Name: 5-(benzoylcarbamothioylamino)-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide CAS Name: 5-[[benzamido(sulfanylidene)methyl]amino]-1-(6-diethoxyphosphorylhexyl)-4-triazolecarboxamide IUPAC Name: 5-(benzoylcarbamothioylamino)-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide Traditional Name: 5-(benzoylthiocarbamoylamino)-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide Formula: C21H31N6O5PS MolecularWeight: 510.546801

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Descriptors Computed from Structure

Canonical SMILES:

CCOP(=O)(CCCCCCN1C(=C(N=N1)C(=O)N)NC(=S)NC(=O)C2=CC=CC=C2)OCC

Isomeric SMILES

CCOP(=O)(CCCCCCN1C(=C(N=N1)C(=O)N)NC(=S)NC(=O)C2=CC=CC=C2)OCC

InChI

InChI=1S/C21H31N6O5PS/c1-3-31-33(30,32-4-2)15-11-6-5-10-14-27-19(17(18(22)28)25-26-27)23-21(34)24-20(29)16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3,(H2,22,28)(H2,23,24,29,34)