5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid

C9H6FN3O2 — CID 43313085

IUPAC5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1-n1cncn1
InChIInChI=1S/C9H6FN3O2/c10-6-1-2-8(7(3-6)9(14)15)13-5-11-4-12-13/h1-5H,(H,14,15)
InChIKeyNILPVMNWIYWRGQ-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.10
Rot. Bonds2

About 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid

5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 43313085) has the molecular formula C9H6FN3O2 and a molecular weight of 207.16 g/mol. Its IUPAC name is 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID43313085
Molecular FormulaC9H6FN3O2
Molecular Weight207.16 g/mol
Exact Mass207.04
IUPAC Name5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1-n1cncn1
InChIInChI=1S/C9H6FN3O2/c10-6-1-2-8(7(3-6)9(14)15)13-5-11-4-12-13/h1-5H,(H,14,15)
InChIKeyNILPVMNWIYWRGQ-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 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid (CID 43313085) is 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid is O=C(O)c1cc(F)ccc1-n1cncn1.
What is the InChIKey of 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is NILPVMNWIYWRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O2/c10-6-1-2-8(7(3-6)9(14)15)13-5-11-4-12-13/h1-5H,(H,14,15).
What are the key properties of 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid?
5-fluoro-2-(1,2,4-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 5-fluoro-2-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 43313085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).