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

Systemtic Name: methyl 1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[4-allyl-3-[(3-methylphenoxy)methyl]-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-allyl-3-[(3-methylphenoxy)methyl]-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C21H29N4O3S+ MolecularWeight: 417.54496

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC2=NN(C(=S)N2CC=C)C[NH+]3CCC(CC3)C(=O)OC

Isomeric SMILES

CC1=CC(=CC=C1)OCC2=NN(C(=S)N2CC=C)C[NH+]3CCC(CC3)C(=O)OC

InChI

InChI=1S/C21H28N4O3S/c1-4-10-24-19(14-28-18-7-5-6-16(2)13-18)22-25(21(24)29)15-23-11-8-17(9-12-23)20(26)27-3/h4-7,13,17H,1,8-12,14-15H2,2-3H3/p+1