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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3CC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H28N4O2S/c1-2-27-20(26)18-9-6-12-23(14-18)15-25-21(28)24(19(22-25)17-10-11-17)13-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3/p+1/t18-/m0/s1