3-[3-[4-[[2,5-dimethyl-4-(phenylmethyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid

Systemtic Name: 3-[3-[4-[[2,5-dimethyl-4-(phenylmethyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid Openeye Name: 3-[3-[4-[(4-benzyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid CAS Name: 3-[3-[4-[[2,5-dimethyl-4-(phenylmethyl)-1-piperazinyl]-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid IUPAC Name: 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid Traditional Name: 3-[3-[4-[(4-benzyl-2,5-dimethyl-piperazino)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propionic acid Formula: C31H35N5O3 MolecularWeight: 525.6413

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(C(CN1C(C2=CC=C(C=C2)C3=NNC(=N3)CCC(=O)O)C4=CC(=CC=C4)O)C)CC5=CC=CC=C5

Isomeric SMILES

CC1CN(C(CN1C(C2=CC=C(C=C2)C3=NNC(=N3)CCC(=O)O)C4=CC(=CC=C4)O)C)CC5=CC=CC=C5

InChI

InChI=1S/C31H35N5O3/c1-21-19-36(22(2)18-35(21)20-23-7-4-3-5-8-23)30(26-9-6-10-27(37)17-26)24-11-13-25(14-12-24)31-32-28(33-34-31)15-16-29(38)39/h3-14,17,21-22,30,37H,15-16,18-20H2,1-2H3,(H,38,39)(H,32,33,34)