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

C23H26F2N4O2 — CID 18701412

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

3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 18701412) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
• PubChem CID: 18701412
• Molecular Formula: C23H26F2N4O2
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.20
• IUPAC Name: 3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
• SMILES: CCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C23H26F2N4O2/c1-3-5-13-29-20(27-22(28-29)23(24,25)11-4-2)14-16-6-8-17(9-7-16)19-15-26-12-10-18(19)21(30)31/h6-10,12,15H,3-5,11,13-14H2,1-2H3,(H,30,31)
• InChIKey: ZIIYFBGZJRVECK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid (CID 18701412) is 3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid is CCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1.

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

The InChIKey is ZIIYFBGZJRVECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-3-5-13-29-20(27-22(28-29)23(24,25)11-4-2)14-16-6-8-17(9-7-16)19-15-26-12-10-18(19)21(30)31/h6-10,12,15H,3-5,11,13-14H2,1-2H3,(H,30,31).

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

3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 428.48 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 18701412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).