3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid

C15H9F2N3O2 — CID 44621522

IUPAC3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccc(F)cc3F)nn2)c1
InChIInChI=1S/C15H9F2N3O2/c16-10-4-5-12(13(17)7-10)14-8-20(19-18-14)11-3-1-2-9(6-11)15(21)22/h1-8H,(H,21,22)
InChIKeyYDEAYSXLEIITFS-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.91
Rot. Bonds3

About 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid

3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid (PubChem CID 44621522) has the molecular formula C15H9F2N3O2 and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid
PubChem CID44621522
Molecular FormulaC15H9F2N3O2
Molecular Weight301.25 g/mol
Exact Mass301.07
IUPAC Name3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccc(F)cc3F)nn2)c1
InChIInChI=1S/C15H9F2N3O2/c16-10-4-5-12(13(17)7-10)14-8-20(19-18-14)11-3-1-2-9(6-11)15(21)22/h1-8H,(H,21,22)
InChIKeyYDEAYSXLEIITFS-UHFFFAOYSA-N
XLogP2.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid (CID 44621522) is 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cc(-c3ccc(F)cc3F)nn2)c1.
What is the InChIKey of 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid?
The InChIKey is YDEAYSXLEIITFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O2/c16-10-4-5-12(13(17)7-10)14-8-20(19-18-14)11-3-1-2-9(6-11)15(21)22/h1-8H,(H,21,22).
What are the key properties of 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid?
3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid has a molecular weight of 301.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 44621522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).