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

Systemtic Name: ethyl 1-[[3-cyclopropyl-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C21H29N4O2S+ MolecularWeight: 401.54556

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O2S/c1-2-27-20(26)18-10-12-23(13-11-18)15-25-21(28)24(19(22-25)17-8-9-17)14-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/p+1