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

C24H30N4O2 — CID 139879146

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

2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 139879146) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 139879146
• Molecular Formula: C24H30N4O2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.24
• IUPAC Name: 2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
• SMILES: CCCCCc1nc(C(C)CC)nn1Cc1ccc(-c2ncccc2C(=O)O)cc1
• InChI: InChI=1S/C24H30N4O2/c1-4-6-7-10-21-26-23(17(3)5-2)27-28(21)16-18-11-13-19(14-12-18)22-20(24(29)30)9-8-15-25-22/h8-9,11-15,17H,4-7,10,16H2,1-3H3,(H,29,30)
• InChIKey: NSKUGCLWWDBXGZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	5.33
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-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid (CID 139879146) is 2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid is CCCCCc1nc(C(C)CC)nn1Cc1ccc(-c2ncccc2C(=O)O)cc1.

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

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

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

2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139879146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).