4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid

C24H30N4O2 — CID 18700787

About 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid

4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 18700787) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 18700787
• Molecular Formula: C24H30N4O2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.24
• IUPAC Name: 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
• SMILES: CCCCCn1nc(CCCC)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1
• InChI: InChI=1S/C24H30N4O2/c1-3-5-7-15-28-23(26-22(27-28)8-6-4-2)16-18-9-11-19(12-10-18)20-13-14-25-17-21(20)24(29)30/h9-14,17H,3-8,15-16H2,1-2H3,(H,29,30)
• InChIKey: IRDMPEPBHJZXRW-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 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?

The IUPAC name of 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (CID 18700787) is 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is CCCCCn1nc(CCCC)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1.

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

The InChIKey is IRDMPEPBHJZXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-5-7-15-28-23(26-22(27-28)8-6-4-2)16-18-9-11-19(12-10-18)20-13-14-25-17-21(20)24(29)30/h9-14,17H,3-8,15-16H2,1-2H3,(H,29,30).

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

4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic 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 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18700787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).