4,5-difluoro-2-(triazol-2-yl)benzoic acid

C9H5F2N3O2 — CID 67116235

IUPAC4,5-difluoro-2-(triazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-n1nccn1
InChIInChI=1S/C9H5F2N3O2/c10-6-3-5(9(15)16)8(4-7(6)11)14-12-1-2-13-14/h1-4H,(H,15,16)
InChIKeyABCURBBHXWCHOX-UHFFFAOYSA-N
MW225.15 g/mol
LogP1.24
Rot. Bonds2

About 4,5-difluoro-2-(triazol-2-yl)benzoic acid

4,5-difluoro-2-(triazol-2-yl)benzoic acid (PubChem CID 67116235) has the molecular formula C9H5F2N3O2 and a molecular weight of 225.15 g/mol. Its IUPAC name is 4,5-difluoro-2-(triazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(triazol-2-yl)benzoic acid
PubChem CID67116235
Molecular FormulaC9H5F2N3O2
Molecular Weight225.15 g/mol
Exact Mass225.03
IUPAC Name4,5-difluoro-2-(triazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-n1nccn1
InChIInChI=1S/C9H5F2N3O2/c10-6-3-5(9(15)16)8(4-7(6)11)14-12-1-2-13-14/h1-4H,(H,15,16)
InChIKeyABCURBBHXWCHOX-UHFFFAOYSA-N
XLogP1.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.15
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(triazol-2-yl)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(triazol-2-yl)benzoic acid (CID 67116235) is 4,5-difluoro-2-(triazol-2-yl)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(triazol-2-yl)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(triazol-2-yl)benzoic acid is O=C(O)c1cc(F)c(F)cc1-n1nccn1.
What is the InChIKey of 4,5-difluoro-2-(triazol-2-yl)benzoic acid?
The InChIKey is ABCURBBHXWCHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3O2/c10-6-3-5(9(15)16)8(4-7(6)11)14-12-1-2-13-14/h1-4H,(H,15,16).
What are the key properties of 4,5-difluoro-2-(triazol-2-yl)benzoic acid?
4,5-difluoro-2-(triazol-2-yl)benzoic acid has a molecular weight of 225.15 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(triazol-2-yl)benzoic acid is sourced from PubChem (CID 67116235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).