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

Systemtic Name: methyl 1-[[3-cyclopropyl-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[(4-benzyl-3-cyclopropyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-cyclopropyl-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-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(4-benzyl-3-cyclopropyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C20H27N4O2S+ MolecularWeight: 387.51898

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3CC3)CC4=CC=CC=C4

InChI

InChI=1S/C20H26N4O2S/c1-26-19(25)17-9-11-22(12-10-17)14-24-20(27)23(18(21-24)16-7-8-16)13-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/p+1