methyl 6-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanoylamino]-1,3-benzodioxole-5-carboxylate

Systemtic Name: methyl 6-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanoylamino]-1,3-benzodioxole-5-carboxylate Openeye Name: methyl 6-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-1,3-benzodioxole-5-carboxylate CAS Name: 6-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-1,3-benzodioxole-5-carboxylic acid methyl ester IUPAC Name: methyl 6-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-1,3-benzodioxole-5-carboxylate Traditional Name: 6-[[2-(1H-1,2,4-triazol-5-ylthio)acetyl]amino]-piperonylic acid methyl ester Formula: C13H12N4O5S MolecularWeight: 336.32318

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1NC(=O)CSC3=NC=NN3)OCO2

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1NC(=O)CSC3=NC=NN3)OCO2

InChI

InChI=1S/C13H12N4O5S/c1-20-12(19)7-2-9-10(22-6-21-9)3-8(7)16-11(18)4-23-13-14-5-15-17-13/h2-3,5H,4,6H2,1H3,(H,16,18)(H,14,15,17)