2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid

C10H8FN3O3 — CID 106598514

IUPAC2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
SMILESCn1cnc(Oc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C10H8FN3O3/c1-14-5-12-10(13-14)17-7-4-2-3-6(11)8(7)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyDOWUIJLZSXYWGJ-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.44
Rot. Bonds3

About 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid

2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid (PubChem CID 106598514) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
PubChem CID106598514
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
SMILESCn1cnc(Oc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C10H8FN3O3/c1-14-5-12-10(13-14)17-7-4-2-3-6(11)8(7)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyDOWUIJLZSXYWGJ-UHFFFAOYSA-N
XLogP1.44
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
The IUPAC name of 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid (CID 106598514) is 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid is Cn1cnc(Oc2cccc(F)c2C(=O)O)n1.
What is the InChIKey of 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
The InChIKey is DOWUIJLZSXYWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c1-14-5-12-10(13-14)17-7-4-2-3-6(11)8(7)9(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid has a molecular weight of 237.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid is sourced from PubChem (CID 106598514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).