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

C10H8FN3O3 — CID 106598502

IUPAC5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
SMILESCn1cnc(Oc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C10H8FN3O3/c1-14-5-12-10(13-14)17-8-3-2-6(11)4-7(8)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyKGMAZJUNMVVQRG-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.44
Rot. Bonds3

About 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid

5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid (PubChem CID 106598502) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
PubChem CID106598502
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
SMILESCn1cnc(Oc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C10H8FN3O3/c1-14-5-12-10(13-14)17-8-3-2-6(11)4-7(8)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyKGMAZJUNMVVQRG-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 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
The IUPAC name of 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid (CID 106598502) is 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid is Cn1cnc(Oc2ccc(F)cc2C(=O)O)n1.
What is the InChIKey of 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
The InChIKey is KGMAZJUNMVVQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c1-14-5-12-10(13-14)17-8-3-2-6(11)4-7(8)9(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
5-fluoro-2-[(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 5-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid is sourced from PubChem (CID 106598502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).