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

Systemtic Name: 1-(4-diethoxyphosphorylbutoxymethyl)-5-(phenylcarbonylcarbamothioylamino)-1,2,3-triazole-4-carboxamide Openeye Name: 5-(benzoylcarbamothioylamino)-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide CAS Name: 5-[[benzamido(sulfanylidene)methyl]amino]-1-(4-diethoxyphosphorylbutoxymethyl)-4-triazolecarboxamide IUPAC Name: 5-(benzoylcarbamothioylamino)-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide Traditional Name: 5-(benzoylthiocarbamoylamino)-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide Formula: C20H29N6O6PS MolecularWeight: 512.519621

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Descriptors Computed from Structure

Canonical SMILES:

CCOP(=O)(CCCCOCN1C(=C(N=N1)C(=O)N)NC(=S)NC(=O)C2=CC=CC=C2)OCC

Isomeric SMILES

CCOP(=O)(CCCCOCN1C(=C(N=N1)C(=O)N)NC(=S)NC(=O)C2=CC=CC=C2)OCC

InChI

InChI=1S/C20H29N6O6PS/c1-3-31-33(29,32-4-2)13-9-8-12-30-14-26-18(16(17(21)27)24-25-26)22-20(34)23-19(28)15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H2,21,27)(H2,22,23,28,34)