3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid

C12H12FN3O2 — CID 175802486

IUPAC3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid
SMILESCCc1nc(-c2c(F)ccc(C(=O)O)c2C)n[nH]1
InChIInChI=1S/C12H12FN3O2/c1-3-9-14-11(16-15-9)10-6(2)7(12(17)18)4-5-8(10)13/h4-5H,3H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyQBTNTVBRYGMIDD-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.18
Rot. Bonds3

About 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid

3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid (PubChem CID 175802486) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid
PubChem CID175802486
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Name3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid
SMILESCCc1nc(-c2c(F)ccc(C(=O)O)c2C)n[nH]1
InChIInChI=1S/C12H12FN3O2/c1-3-9-14-11(16-15-9)10-6(2)7(12(17)18)4-5-8(10)13/h4-5H,3H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyQBTNTVBRYGMIDD-UHFFFAOYSA-N
XLogP2.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid?
The IUPAC name of 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid (CID 175802486) is 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid?
The canonical SMILES for 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid is CCc1nc(-c2c(F)ccc(C(=O)O)c2C)n[nH]1.
What is the InChIKey of 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid?
The InChIKey is QBTNTVBRYGMIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-3-9-14-11(16-15-9)10-6(2)7(12(17)18)4-5-8(10)13/h4-5H,3H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid?
3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid has a molecular weight of 249.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 175802486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).