2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid

C23H26F2N4O2 — CID 18701313

IUPAC2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
SMILESCCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C23H26F2N4O2/c1-3-5-13-29-20(27-22(28-29)23(24,25)12-4-2)14-17-11-10-16(15-26-17)18-8-6-7-9-19(18)21(30)31/h6-11,15H,3-5,12-14H2,1-2H3,(H,30,31)
InChIKeyOFFISEYMCHEUSX-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.32
Rot. Bonds10

About 2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid

2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid (PubChem CID 18701313) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
PubChem CID18701313
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
SMILESCCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C23H26F2N4O2/c1-3-5-13-29-20(27-22(28-29)23(24,25)12-4-2)14-17-11-10-16(15-26-17)18-8-6-7-9-19(18)21(30)31/h6-11,15H,3-5,12-14H2,1-2H3,(H,30,31)
InChIKeyOFFISEYMCHEUSX-UHFFFAOYSA-N
XLogP5.32
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid (CID 18701313) is 2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid is CCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid?
The InChIKey is OFFISEYMCHEUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-3-5-13-29-20(27-22(28-29)23(24,25)12-4-2)14-17-11-10-16(15-26-17)18-8-6-7-9-19(18)21(30)31/h6-11,15H,3-5,12-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid?
2-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-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-[6-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18701313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).