(2S)-2-[(4-cyclopropyl-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

Systemtic Name: (2S)-2-[(4-cyclopropyl-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one Openeye Name: (2S)-2-[(4-cyclopropyl-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one CAS Name: (2S)-2-[[4-cyclopropyl-5-(3-indolylidene)-1H-1,2,4-triazol-3-yl]thio]-1-(4-ethyl-1-piperazin-4-iumyl)-1-propanone IUPAC Name: (2S)-2-[(4-cyclopropyl-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one Traditional Name: (2S)-2-[(4-cyclopropyl-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl)thio]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one Formula: C22H29N6OS+ MolecularWeight: 425.57026

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C(=O)C(C)SC2=NNC(=C3C=NC4=CC=CC=C43)N2C5CC5

Isomeric SMILES

CC[NH+]1CCN(CC1)C(=O)[C@H](C)SC2=NNC(=C3C=NC4=CC=CC=C43)N2C5CC5

InChI

InChI=1S/C22H28N6OS/c1-3-26-10-12-27(13-11-26)21(29)15(2)30-22-25-24-20(28(22)16-8-9-16)18-14-23-19-7-5-4-6-17(18)19/h4-7,14-16,24H,3,8-13H2,1-2H3/p+1/t15-/m0/s1