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

Systemtic Name: 1-(4-diethoxyphosphorylbutyl)-5-(phenylcarbonylcarbamothioylamino)-1,2,3-triazole-4-carboxamide Openeye Name: 5-(benzoylcarbamothioylamino)-1-(4-diethoxyphosphorylbutyl)triazole-4-carboxamide CAS Name: 5-[[benzamido(sulfanylidene)methyl]amino]-1-(4-diethoxyphosphorylbutyl)-4-triazolecarboxamide IUPAC Name: 5-(benzoylcarbamothioylamino)-1-(4-diethoxyphosphorylbutyl)triazole-4-carboxamide Traditional Name: 5-(benzoylthiocarbamoylamino)-1-(4-diethoxyphosphorylbutyl)triazole-4-carboxamide Formula: C19H27N6O5PS MolecularWeight: 482.493641

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Descriptors Computed from Structure

Canonical SMILES:

CCOP(=O)(CCCCN1C(=C(N=N1)C(=O)N)NC(=S)NC(=O)C2=CC=CC=C2)OCC

Isomeric SMILES

CCOP(=O)(CCCCN1C(=C(N=N1)C(=O)N)NC(=S)NC(=O)C2=CC=CC=C2)OCC

InChI

InChI=1S/C19H27N6O5PS/c1-3-29-31(28,30-4-2)13-9-8-12-25-17(15(16(20)26)23-24-25)21-19(32)22-18(27)14-10-6-5-7-11-14/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H2,20,26)(H2,21,22,27,32)