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

C24H30N4O2 — CID 139879113

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

3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 139879113) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
• PubChem CID: 139879113
• Molecular Formula: C24H30N4O2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.24
• IUPAC Name: 3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
• SMILES: CCCCCc1nc(C(C)(C)C)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C24H30N4O2/c1-5-6-7-8-21-26-23(24(2,3)4)27-28(21)16-17-9-11-18(12-10-17)20-15-25-14-13-19(20)22(29)30/h9-15H,5-8,16H2,1-4H3,(H,29,30)
• InChIKey: RGKPBPSKKIDNTI-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 3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid (CID 139879113) is 3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid is CCCCCc1nc(C(C)(C)C)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1.

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

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

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

3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic 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 3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 139879113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).