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

C24H30N4O2 — CID 19976804

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

2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976804) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
• PubChem CID: 19976804
• Molecular Formula: C24H30N4O2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.24
• IUPAC Name: 2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
• SMILES: CCCCCc1nc(C(C)(C)C)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
• InChI: InChI=1S/C24H30N4O2/c1-5-6-7-12-21-26-23(24(2,3)4)27-28(21)16-17-13-14-20(25-15-17)18-10-8-9-11-19(18)22(29)30/h8-11,13-15H,5-7,12,16H2,1-4H3,(H,29,30)
• InChIKey: ATXDWBRWCMLPRN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	5.12
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-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?

The IUPAC name of 2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (CID 19976804) is 2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.

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

The canonical SMILES for 2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is CCCCCc1nc(C(C)(C)C)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.

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

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

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

2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).