5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid

C12H12FN3O2 — CID 20565905

IUPAC5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid
SMILESCC(C)c1nncn1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H12FN3O2/c1-7(2)11-15-14-6-16(11)10-4-3-8(13)5-9(10)12(17)18/h3-7H,1-2H3,(H,17,18)
InChIKeyLFFXZCKBQXGDBO-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.23
Rot. Bonds3

About 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid

5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 20565905) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid
PubChem CID20565905
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid
SMILESCC(C)c1nncn1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H12FN3O2/c1-7(2)11-15-14-6-16(11)10-4-3-8(13)5-9(10)12(17)18/h3-7H,1-2H3,(H,17,18)
InChIKeyLFFXZCKBQXGDBO-UHFFFAOYSA-N
XLogP2.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid (CID 20565905) is 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid is CC(C)c1nncn1-c1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is LFFXZCKBQXGDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-7(2)11-15-14-6-16(11)10-4-3-8(13)5-9(10)12(17)18/h3-7H,1-2H3,(H,17,18).
What are the key properties of 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid?
5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 249.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 20565905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).