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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N4O2S/c1-2-26-19(25)16-7-6-12-22(13-16)14-23-20(27)24(17-8-4-3-5-9-17)18(21-23)15-10-11-15/h3-5,8-9,15-16H,2,6-7,10-14H2,1H3/p+1/t16-/m0/s1