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

C22H26N4O2 — CID 139879187

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

3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 139879187) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
• PubChem CID: 139879187
• Molecular Formula: C22H26N4O2
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.21
• IUPAC Name: 3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
• SMILES: CCCCc1nc(CCC)n(Cc2ccc(-c3cnccc3C(=O)O)cc2)n1
• InChI: InChI=1S/C22H26N4O2/c1-3-5-7-20-24-21(6-4-2)26(25-20)15-16-8-10-17(11-9-16)19-14-23-13-12-18(19)22(27)28/h8-14H,3-7,15H2,1-2H3,(H,27,28)
• InChIKey: AGIMZXNEUPEESE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid (CID 139879187) is 3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid is CCCCc1nc(CCC)n(Cc2ccc(-c3cnccc3C(=O)O)cc2)n1.

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

The InChIKey is AGIMZXNEUPEESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-5-7-20-24-21(6-4-2)26(25-20)15-16-8-10-17(11-9-16)19-14-23-13-12-18(19)22(27)28/h8-14H,3-7,15H2,1-2H3,(H,27,28).

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

3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 378.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 139879187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).