2-fluoro-5-(triazol-1-yl)benzoic acid

C9H6FN3O2 — CID 84674820

IUPAC2-fluoro-5-(triazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-n2ccnn2)ccc1F
InChIInChI=1S/C9H6FN3O2/c10-8-2-1-6(5-7(8)9(14)15)13-4-3-11-12-13/h1-5H,(H,14,15)
InChIKeyHAJKUXLKMPOBBR-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.10
Rot. Bonds2

About 2-fluoro-5-(triazol-1-yl)benzoic acid

2-fluoro-5-(triazol-1-yl)benzoic acid (PubChem CID 84674820) has the molecular formula C9H6FN3O2 and a molecular weight of 207.16 g/mol. Its IUPAC name is 2-fluoro-5-(triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(triazol-1-yl)benzoic acid
PubChem CID84674820
Molecular FormulaC9H6FN3O2
Molecular Weight207.16 g/mol
Exact Mass207.04
IUPAC Name2-fluoro-5-(triazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-n2ccnn2)ccc1F
InChIInChI=1S/C9H6FN3O2/c10-8-2-1-6(5-7(8)9(14)15)13-4-3-11-12-13/h1-5H,(H,14,15)
InChIKeyHAJKUXLKMPOBBR-UHFFFAOYSA-N
XLogP1.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(triazol-1-yl)benzoic acid?
The IUPAC name of 2-fluoro-5-(triazol-1-yl)benzoic acid (CID 84674820) is 2-fluoro-5-(triazol-1-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(triazol-1-yl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(triazol-1-yl)benzoic acid is O=C(O)c1cc(-n2ccnn2)ccc1F.
What is the InChIKey of 2-fluoro-5-(triazol-1-yl)benzoic acid?
The InChIKey is HAJKUXLKMPOBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O2/c10-8-2-1-6(5-7(8)9(14)15)13-4-3-11-12-13/h1-5H,(H,14,15).
What are the key properties of 2-fluoro-5-(triazol-1-yl)benzoic acid?
2-fluoro-5-(triazol-1-yl)benzoic acid has a molecular weight of 207.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(triazol-1-yl)benzoic acid is sourced from PubChem (CID 84674820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).