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

Systemtic Name: 1-(5-diethoxyphosphorylpentoxymethyl)-5-(phenylcarbonylcarbamothioylamino)-1,2,3-triazole-4-carboxamide Openeye Name: 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide CAS Name: 5-[[benzamido(sulfanylidene)methyl]amino]-1-(5-diethoxyphosphorylpentoxymethyl)-4-triazolecarboxamide IUPAC Name: 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide Traditional Name: 5-(benzoylthiocarbamoylamino)-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide Formula: C21H31N6O6PS MolecularWeight: 526.546201

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Descriptors Computed from Structure

Canonical SMILES:

CCOP(=O)(CCCCCOCN1C(=C(N=N1)C(=O)N)NC(=S)NC(=O)C2=CC=CC=C2)OCC

Isomeric SMILES

CCOP(=O)(CCCCCOCN1C(=C(N=N1)C(=O)N)NC(=S)NC(=O)C2=CC=CC=C2)OCC

InChI

InChI=1S/C21H31N6O6PS/c1-3-32-34(30,33-4-2)14-10-6-9-13-31-15-27-19(17(18(22)28)25-26-27)23-21(35)24-20(29)16-11-7-5-8-12-16/h5,7-8,11-12H,3-4,6,9-10,13-15H2,1-2H3,(H2,22,28)(H2,23,24,29,35)