4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid

C27H33N5O5 — CID 162740630

About 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid

4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 162740630) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid
• PubChem CID: 162740630
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid
• SMILES: CC(C)c1cc(-c2nnc(C=O)n2-c2ccc(CN3CCN(CCCC(=O)O)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C27H33N5O5/c1-18(2)21-14-22(24(35)15-23(21)34)27-29-28-25(17-33)32(27)20-7-5-19(6-8-20)16-31-12-10-30(11-13-31)9-3-4-26(36)37/h5-8,14-15,17-18,34-35H,3-4,9-13,16H2,1-2H3,(H,36,37)
• InChIKey: DWONJDNYKIALCN-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 132.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid?

The IUPAC name of 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid (CID 162740630) is 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid.

What is the SMILES notation for 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid?

The canonical SMILES for 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid is CC(C)c1cc(-c2nnc(C=O)n2-c2ccc(CN3CCN(CCCC(=O)O)CC3)cc2)c(O)cc1O.

What is the InChIKey of 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid?

The InChIKey is DWONJDNYKIALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-18(2)21-14-22(24(35)15-23(21)34)27-29-28-25(17-33)32(27)20-7-5-19(6-8-20)16-31-12-10-30(11-13-31)9-3-4-26(36)37/h5-8,14-15,17-18,34-35H,3-4,9-13,16H2,1-2H3,(H,36,37).

What are the key properties of 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid?

4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 507.59 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 162740630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).