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

C22H24F2N4O2 — CID 19976496

IUPAC2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C22H24F2N4O2/c1-3-7-19-26-21(22(23,24)12-4-2)27-28(19)14-15-10-11-18(25-13-15)16-8-5-6-9-17(16)20(29)30/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,29,30)
InChIKeyDVSDDUXOFMBCAB-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.93
Rot. Bonds9

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

2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976496) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID19976496
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C22H24F2N4O2/c1-3-7-19-26-21(22(23,24)12-4-2)27-28(19)14-15-10-11-18(25-13-15)16-8-5-6-9-17(16)20(29)30/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,29,30)
InChIKeyDVSDDUXOFMBCAB-UHFFFAOYSA-N
XLogP4.93
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (CID 19976496) is 2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is CCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is DVSDDUXOFMBCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-3-7-19-26-21(22(23,24)12-4-2)27-28(19)14-15-10-11-18(25-13-15)16-8-5-6-9-17(16)20(29)30/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 414.46 g/mol, XLogP of 4.93, 9 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-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).