ethyl 2-[4-cyclopentyl-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]ethanoate

Systemtic Name: ethyl 2-[4-cyclopentyl-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]ethanoate Openeye Name: ethyl 2-[4-cyclopentyl-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-thioxo-1,2,4-triazol-3-yl]acetate CAS Name: 2-[4-cyclopentyl-1-[(4-phenyl-1-piperazin-1-iumyl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-cyclopentyl-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate Traditional Name: 2-[4-cyclopentyl-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-thioxo-1,2,4-triazol-3-yl]acetic acid ethyl ester Formula: C22H32N5O2S+ MolecularWeight: 430.58678

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=NN(C(=S)N1C2CCCC2)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)CC1=NN(C(=S)N1C2CCCC2)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C22H31N5O2S/c1-2-29-21(28)16-20-23-26(22(30)27(20)19-10-6-7-11-19)17-24-12-14-25(15-13-24)18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3/p+1