methyl 1-[[3-methyl-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: methyl 1-[[3-methyl-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[(4-benzyl-3-methyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-methyl-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(4-benzyl-3-methyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C18H25N4O2S+ MolecularWeight: 361.4817

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=S)N1CC2=CC=CC=C2)C[NH+]3CCC(CC3)C(=O)OC

Isomeric SMILES

CC1=NN(C(=S)N1CC2=CC=CC=C2)C[NH+]3CCC(CC3)C(=O)OC

InChI

InChI=1S/C18H24N4O2S/c1-14-19-22(13-20-10-8-16(9-11-20)17(23)24-2)18(25)21(14)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3/p+1