2,3-difluoro-6-(triazol-1-yl)benzoic acid

C9H5F2N3O2 — CID 118308043

IUPAC2,3-difluoro-6-(triazol-1-yl)benzoic acid
SMILESO=C(O)c1c(-n2ccnn2)ccc(F)c1F
InChIInChI=1S/C9H5F2N3O2/c10-5-1-2-6(14-4-3-12-13-14)7(8(5)11)9(15)16/h1-4H,(H,15,16)
InChIKeyGXISPGBWLSFXCF-UHFFFAOYSA-N
MW225.15 g/mol
LogP1.24
Rot. Bonds2

About 2,3-difluoro-6-(triazol-1-yl)benzoic acid

2,3-difluoro-6-(triazol-1-yl)benzoic acid (PubChem CID 118308043) has the molecular formula C9H5F2N3O2 and a molecular weight of 225.15 g/mol. Its IUPAC name is 2,3-difluoro-6-(triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-6-(triazol-1-yl)benzoic acid
PubChem CID118308043
Molecular FormulaC9H5F2N3O2
Molecular Weight225.15 g/mol
Exact Mass225.03
IUPAC Name2,3-difluoro-6-(triazol-1-yl)benzoic acid
SMILESO=C(O)c1c(-n2ccnn2)ccc(F)c1F
InChIInChI=1S/C9H5F2N3O2/c10-5-1-2-6(14-4-3-12-13-14)7(8(5)11)9(15)16/h1-4H,(H,15,16)
InChIKeyGXISPGBWLSFXCF-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 2,3-difluoro-6-(triazol-1-yl)benzoic acid?
The IUPAC name of 2,3-difluoro-6-(triazol-1-yl)benzoic acid (CID 118308043) is 2,3-difluoro-6-(triazol-1-yl)benzoic acid.
What is the SMILES notation for 2,3-difluoro-6-(triazol-1-yl)benzoic acid?
The canonical SMILES for 2,3-difluoro-6-(triazol-1-yl)benzoic acid is O=C(O)c1c(-n2ccnn2)ccc(F)c1F.
What is the InChIKey of 2,3-difluoro-6-(triazol-1-yl)benzoic acid?
The InChIKey is GXISPGBWLSFXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3O2/c10-5-1-2-6(14-4-3-12-13-14)7(8(5)11)9(15)16/h1-4H,(H,15,16).
What are the key properties of 2,3-difluoro-6-(triazol-1-yl)benzoic acid?
2,3-difluoro-6-(triazol-1-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 2,3-difluoro-6-(triazol-1-yl)benzoic acid is sourced from PubChem (CID 118308043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).