2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone

Systemtic Name: 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone Openeye Name: 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone CAS Name: 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]thio]-1-(1-pyrrolidinyl)ethanone IUPAC Name: 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone Traditional Name: 2-[[4-(4-phenoxyphenyl)-5-veratryl-1,2,4-triazol-3-yl]thio]-1-pyrrolidino-ethanone Formula: C29H30N4O4S MolecularWeight: 530.6379

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC2=NN=C(N2C3=CC=C(C=C3)OC4=CC=CC=C4)SCC(=O)N5CCCC5)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CC2=NN=C(N2C3=CC=C(C=C3)OC4=CC=CC=C4)SCC(=O)N5CCCC5)OC

InChI

InChI=1S/C29H30N4O4S/c1-35-25-15-10-21(18-26(25)36-2)19-27-30-31-29(38-20-28(34)32-16-6-7-17-32)33(27)22-11-13-24(14-12-22)37-23-8-4-3-5-9-23/h3-5,8-15,18H,6-7,16-17,19-20H2,1-2H3