5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid

C11H9FIN3O2 — CID 79766165

IUPAC5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(F)cc1I
InChIInChI=1S/C11H9FIN3O2/c1-2-8-10(11(17)18)14-15-16(8)9-4-3-6(12)5-7(9)13/h3-5H,2H2,1H3,(H,17,18)
InChIKeyPKIWNCMDYCPPFO-UHFFFAOYSA-N
MW361.11 g/mol
LogP2.27
Rot. Bonds3

About 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid

5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid (PubChem CID 79766165) has the molecular formula C11H9FIN3O2 and a molecular weight of 361.11 g/mol. Its IUPAC name is 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid
PubChem CID79766165
Molecular FormulaC11H9FIN3O2
Molecular Weight361.11 g/mol
Exact Mass360.97
IUPAC Name5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(F)cc1I
InChIInChI=1S/C11H9FIN3O2/c1-2-8-10(11(17)18)14-15-16(8)9-4-3-6(12)5-7(9)13/h3-5H,2H2,1H3,(H,17,18)
InChIKeyPKIWNCMDYCPPFO-UHFFFAOYSA-N
XLogP2.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 61074868
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
1-(4-fluoro-2-iodophenyl)-5-propyltriazol-4-amine
CID 79771810
5-ethyl-1-(4-methoxy-2-methylphenyl)triazole-4-carboxylic acid
CID 97036200
5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381065
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098
1-(2-ethoxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 53335498
5-ethyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82200987
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid
CID 79778683

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid (CID 79766165) is 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccc(F)cc1I.
What is the InChIKey of 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid?
The InChIKey is PKIWNCMDYCPPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FIN3O2/c1-2-8-10(11(17)18)14-15-16(8)9-4-3-6(12)5-7(9)13/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid?
5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid has a molecular weight of 361.11 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 79766165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).