2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid

C24H30N4O2 — CID 18701116

About 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid

2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 18701116) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
• PubChem CID: 18701116
• Molecular Formula: C24H30N4O2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.24
• IUPAC Name: 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
• SMILES: CCCCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)nc2)n(CCCC)n1
• InChI: InChI=1S/C24H30N4O2/c1-3-5-7-12-22-26-23(28(27-22)15-6-4-2)16-18-13-14-21(25-17-18)19-10-8-9-11-20(19)24(29)30/h8-11,13-14,17H,3-7,12,15-16H2,1-2H3,(H,29,30)
• InChIKey: KLPKVCIDLGPHSJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?

The IUPAC name of 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid (CID 18701116) is 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid.

What is the SMILES notation for 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?

The canonical SMILES for 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid is CCCCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)nc2)n(CCCC)n1.

What is the InChIKey of 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?

The InChIKey is KLPKVCIDLGPHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-5-7-12-22-26-23(28(27-22)15-6-4-2)16-18-13-14-21(25-17-18)19-10-8-9-11-20(19)24(29)30/h8-11,13-14,17H,3-7,12,15-16H2,1-2H3,(H,29,30).

What are the key properties of 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?

2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 18701116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).