2-[[5-[(1,3-benzodioxol-5-ylcarbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl-dimethyl-azanium

Systemtic Name: 2-[[5-[(1,3-benzodioxol-5-ylcarbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl-dimethyl-azanium Openeye Name: 2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl-dimethyl-ammonium CAS Name: 2-[[5-[[[1,3-benzodioxol-5-yl(oxo)methyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]thio]ethyl-dimethylammonium IUPAC Name: 2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl-dimethylazanium Traditional Name: dimethyl-[2-[[4-methyl-5-[(piperonyloylamino)methyl]-1,2,4-triazol-3-yl]thio]ethyl]ammonium Formula: C16H22N5O3S+ MolecularWeight: 364.44258

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC[NH+](C)C)CNC(=O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CN1C(=NN=C1SCC[NH+](C)C)CNC(=O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C16H21N5O3S/c1-20(2)6-7-25-16-19-18-14(21(16)3)9-17-15(22)11-4-5-12-13(8-11)24-10-23-12/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,22)/p+1