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

C24H22N4O2 — CID 18700651

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

2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 18700651) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 18700651
• Molecular Formula: C24H22N4O2
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.17
• IUPAC Name: 2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
• SMILES: CCCn1nc(-c2ccccc2)nc1Cc1ccc(-c2ncccc2C(=O)O)cc1
• InChI: InChI=1S/C24H22N4O2/c1-2-15-28-21(26-23(27-28)19-7-4-3-5-8-19)16-17-10-12-18(13-11-17)22-20(24(29)30)9-6-14-25-22/h3-14H,2,15-16H2,1H3,(H,29,30)
• InChIKey: DINQEUAJMWVHBB-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (CID 18700651) is 2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is CCCn1nc(-c2ccccc2)nc1Cc1ccc(-c2ncccc2C(=O)O)cc1.

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

The InChIKey is DINQEUAJMWVHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-2-15-28-21(26-23(27-28)19-7-4-3-5-8-19)16-17-10-12-18(13-11-17)22-20(24(29)30)9-6-14-25-22/h3-14H,2,15-16H2,1H3,(H,29,30).

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

2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 398.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18700651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).