1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid

C11H9ClFN3O2 — CID 43652509

IUPAC1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)nn1-c1ccc(Cl)cc1F
InChIInChI=1S/C11H9ClFN3O2/c1-2-9-14-10(11(17)18)15-16(9)8-4-3-6(12)5-7(8)13/h3-5H,2H2,1H3,(H,17,18)
InChIKeyUSYPRRHISGAQCC-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.32
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid

1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652509) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652509
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)nn1-c1ccc(Cl)cc1F
InChIInChI=1S/C11H9ClFN3O2/c1-2-9-14-10(11(17)18)15-16(9)8-4-3-6(12)5-7(8)13/h3-5H,2H2,1H3,(H,17,18)
InChIKeyUSYPRRHISGAQCC-UHFFFAOYSA-N
XLogP2.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid (CID 43652509) is 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid is CCc1nc(C(=O)O)nn1-c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is USYPRRHISGAQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c1-2-9-14-10(11(17)18)15-16(9)8-4-3-6(12)5-7(8)13/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 269.66 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).