2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid

C23H26F2N4O2 — CID 19976591

About 2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid

2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976591) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
• PubChem CID: 19976591
• Molecular Formula: C23H26F2N4O2
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.20
• IUPAC Name: 2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
• SMILES: CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
• InChI: InChI=1S/C23H26F2N4O2/c1-3-5-10-20-27-22(23(24,25)13-4-2)28-29(20)15-16-11-12-19(26-14-16)17-8-6-7-9-18(17)21(30)31/h6-9,11-12,14H,3-5,10,13,15H2,1-2H3,(H,30,31)
• InChIKey: WCKINMQIGAURAG-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 2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?

The IUPAC name of 2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (CID 19976591) is 2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.

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

The canonical SMILES for 2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.

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

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

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

2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic 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 2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).