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

C24H28F2N4O2 — CID 19976819

IUPAC2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C24H28F2N4O2/c1-3-5-6-11-21-28-23(24(25,26)14-4-2)29-30(21)16-17-12-13-20(27-15-17)18-9-7-8-10-19(18)22(31)32/h7-10,12-13,15H,3-6,11,14,16H2,1-2H3,(H,31,32)
InChIKeyAJVUMIOHIOHKNL-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.71
Rot. Bonds11

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

2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976819) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID19976819
Molecular FormulaC24H28F2N4O2
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C24H28F2N4O2/c1-3-5-6-11-21-28-23(24(25,26)14-4-2)29-30(21)16-17-12-13-20(27-15-17)18-9-7-8-10-19(18)22(31)32/h7-10,12-13,15H,3-6,11,14,16H2,1-2H3,(H,31,32)
InChIKeyAJVUMIOHIOHKNL-UHFFFAOYSA-N
XLogP5.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (CID 19976819) is 2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is CCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is AJVUMIOHIOHKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c1-3-5-6-11-21-28-23(24(25,26)14-4-2)29-30(21)16-17-12-13-20(27-15-17)18-9-7-8-10-19(18)22(31)32/h7-10,12-13,15H,3-6,11,14,16H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 442.51 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).