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

C25H32N4O2 — CID 139879133

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

4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 139879133) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 139879133
• Molecular Formula: C25H32N4O2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.25
• IUPAC Name: 4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
• SMILES: CCCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2ccncc2C(=O)O)cc1
• InChI: InChI=1S/C25H32N4O2/c1-4-5-6-7-24-27-23(13-8-18(2)3)28-29(24)17-19-9-11-20(12-10-19)21-14-15-26-16-22(21)25(30)31/h9-12,14-16,18H,4-8,13,17H2,1-3H3,(H,30,31)
• InChIKey: SXZWJVCBCPRDPM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	5.41
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-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid?

The IUPAC name of 4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid (CID 139879133) is 4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid is CCCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2ccncc2C(=O)O)cc1.

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

The InChIKey is SXZWJVCBCPRDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-4-5-6-7-24-27-23(13-8-18(2)3)28-29(24)17-19-9-11-20(12-10-19)21-14-15-26-16-22(21)25(30)31/h9-12,14-16,18H,4-8,13,17H2,1-3H3,(H,30,31).

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

4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 420.56 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139879133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).