3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid

C31H35N5O3 — CID 21250543

About 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid

3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid (PubChem CID 21250543) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid
• PubChem CID: 21250543
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• 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
• SMILES: CC1CN(C(c2ccc(-c3n[nH]c(CCC(=O)O)n3)cc2)c2cccc(O)c2)C(C)CN1Cc1ccccc1
• 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)
• InChIKey: KOYMSFMDVRQYJZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 105.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid?

The IUPAC name of 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid (CID 21250543) is 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid?

The canonical SMILES for 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid is CC1CN(C(c2ccc(-c3n[nH]c(CCC(=O)O)n3)cc2)c2cccc(O)c2)C(C)CN1Cc1ccccc1.

What is the InChIKey of 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid?

The InChIKey is KOYMSFMDVRQYJZ-UHFFFAOYSA-N. The full InChI is 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).

What are the key properties of 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid?

3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid has a molecular weight of 525.65 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid is sourced from PubChem (CID 21250543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).