4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid

C9H5ClFN3O3 — CID 139435041

IUPAC4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H5ClFN3O3/c10-5-3-4(1-2-6(5)11)17-8-7(9(15)16)12-14-13-8/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyJXYQQKADZMYODO-UHFFFAOYSA-N
MW257.61 g/mol
LogP2.09
Rot. Bonds3

About 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid

4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid (PubChem CID 139435041) has the molecular formula C9H5ClFN3O3 and a molecular weight of 257.61 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid
PubChem CID139435041
Molecular FormulaC9H5ClFN3O3
Molecular Weight257.61 g/mol
Exact Mass257.00
IUPAC Name4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H5ClFN3O3/c10-5-3-4(1-2-6(5)11)17-8-7(9(15)16)12-14-13-8/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyJXYQQKADZMYODO-UHFFFAOYSA-N
XLogP2.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.61
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid (CID 139435041) is 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid?
The InChIKey is JXYQQKADZMYODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O3/c10-5-3-4(1-2-6(5)11)17-8-7(9(15)16)12-14-13-8/h1-3H,(H,15,16)(H,12,13,14).
What are the key properties of 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid?
4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid has a molecular weight of 257.61 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 139435041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).