1-[4-(1,3-benzodioxol-5-ylcarbonyl)-3-methyl-piperazin-1-yl]-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylcarbonyl)-3-methyl-piperazin-1-yl]-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methyl-piperazin-1-yl]-2-[[4,5-bis(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-[4-[1,3-benzodioxol-5-yl(oxo)methyl]-3-methyl-1-piperazinyl]-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 2-[[4,5-bis(p-tolyl)-1,2,4-triazol-3-yl]thio]-1-(3-methyl-4-piperonyloyl-piperazino)ethanone Formula: C31H31N5O4S MolecularWeight: 569.67394

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C2=CC3=C(C=C2)OCO3)C(=O)CSC4=NN=C(N4C5=CC=C(C=C5)C)C6=CC=C(C=C6)C

Isomeric SMILES

CC1CN(CCN1C(=O)C2=CC3=C(C=C2)OCO3)C(=O)CSC4=NN=C(N4C5=CC=C(C=C5)C)C6=CC=C(C=C6)C

InChI

InChI=1S/C31H31N5O4S/c1-20-4-8-23(9-5-20)29-32-33-31(36(29)25-11-6-21(2)7-12-25)41-18-28(37)34-14-15-35(22(3)17-34)30(38)24-10-13-26-27(16-24)40-19-39-26/h4-13,16,22H,14-15,17-19H2,1-3H3