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

C24H27F2N3O2 — CID 19903851

IUPAC3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCC(F)(F)c1nc(C(C)(C)C)n(Cc2ccc(-c3cccc(C(=O)O)c3)cc2)n1
InChIInChI=1S/C24H27F2N3O2/c1-5-13-24(25,26)21-27-22(23(2,3)4)29(28-21)15-16-9-11-17(12-10-16)18-7-6-8-19(14-18)20(30)31/h6-12,14H,5,13,15H2,1-4H3,(H,30,31)
InChIKeyZULKUCAUZNUJEP-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.88
Rot. Bonds7

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

3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19903851) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19903851
Molecular FormulaC24H27F2N3O2
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCC(F)(F)c1nc(C(C)(C)C)n(Cc2ccc(-c3cccc(C(=O)O)c3)cc2)n1
InChIInChI=1S/C24H27F2N3O2/c1-5-13-24(25,26)21-27-22(23(2,3)4)29(28-21)15-16-9-11-17(12-10-16)18-7-6-8-19(14-18)20(30)31/h6-12,14H,5,13,15H2,1-4H3,(H,30,31)
InChIKeyZULKUCAUZNUJEP-UHFFFAOYSA-N
XLogP5.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid (CID 19903851) is 3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid is CCCC(F)(F)c1nc(C(C)(C)C)n(Cc2ccc(-c3cccc(C(=O)O)c3)cc2)n1.
What is the InChIKey of 3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZULKUCAUZNUJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O2/c1-5-13-24(25,26)21-27-22(23(2,3)4)29(28-21)15-16-9-11-17(12-10-16)18-7-6-8-19(14-18)20(30)31/h6-12,14H,5,13,15H2,1-4H3,(H,30,31).
What are the key properties of 3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
3-[4-[[5-tert-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 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19903851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).