3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid

C10H8FN3O3 — CID 82376296

IUPAC3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid
SMILESCOc1c(F)cccc1-c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C10H8FN3O3/c1-17-7-5(3-2-4-6(7)11)8-12-9(10(15)16)14-13-8/h2-4H,1H3,(H,15,16)(H,12,13,14)
InChIKeyJJKMRAVAKKKBFM-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.32
Rot. Bonds3

About 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid

3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 82376296) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID82376296
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid
SMILESCOc1c(F)cccc1-c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C10H8FN3O3/c1-17-7-5(3-2-4-6(7)11)8-12-9(10(15)16)14-13-8/h2-4H,1H3,(H,15,16)(H,12,13,14)
InChIKeyJJKMRAVAKKKBFM-UHFFFAOYSA-N
XLogP1.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid (CID 82376296) is 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid is COc1c(F)cccc1-c1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is JJKMRAVAKKKBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c1-17-7-5(3-2-4-6(7)11)8-12-9(10(15)16)14-13-8/h2-4H,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid?
3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 237.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 82376296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).