4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid

C11H10FN3O2 — CID 68778763

IUPAC4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(CCF)nn2)cc1
InChIInChI=1S/C11H10FN3O2/c12-5-6-15-7-10(13-14-15)8-1-3-9(4-2-8)11(16)17/h1-4,7H,5-6H2,(H,16,17)
InChIKeyYQYHLKOKNBRHFT-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.61
Rot. Bonds4

About 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid

4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid (PubChem CID 68778763) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid
PubChem CID68778763
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(CCF)nn2)cc1
InChIInChI=1S/C11H10FN3O2/c12-5-6-15-7-10(13-14-15)8-1-3-9(4-2-8)11(16)17/h1-4,7H,5-6H2,(H,16,17)
InChIKeyYQYHLKOKNBRHFT-UHFFFAOYSA-N
XLogP1.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid (CID 68778763) is 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(CCF)nn2)cc1.
What is the InChIKey of 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid?
The InChIKey is YQYHLKOKNBRHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c12-5-6-15-7-10(13-14-15)8-1-3-9(4-2-8)11(16)17/h1-4,7H,5-6H2,(H,16,17).
What are the key properties of 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid?
4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid has a molecular weight of 235.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoroethyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 68778763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).