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

C24H27F2N3O2 — CID 10410270

IUPAC2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H27F2N3O2/c1-3-5-10-21-27-23(24(25,26)15-4-2)28-29(21)16-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22(30)31/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,30,31)
InChIKeyYFQLOQAGULIHSR-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.93
Rot. Bonds10

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

2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 10410270) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID10410270
Molecular FormulaC24H27F2N3O2
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H27F2N3O2/c1-3-5-10-21-27-23(24(25,26)15-4-2)28-29(21)16-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22(30)31/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,30,31)
InChIKeyYFQLOQAGULIHSR-UHFFFAOYSA-N
XLogP5.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976591
2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750480
2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750145
2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid
CID 70276079
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976804
3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 18701412
2-[5-[[3-(1,1-dimethoxybutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976236
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19904206
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole
CID 19804402
3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879113

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid (CID 10410270) is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is YFQLOQAGULIHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O2/c1-3-5-10-21-27-23(24(25,26)15-4-2)28-29(21)16-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22(30)31/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10410270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).