1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid

C11H9F2N3O2 — CID 61074868

IUPAC1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1cccc(F)c1F
InChIInChI=1S/C11H9F2N3O2/c1-2-7-10(11(17)18)14-15-16(7)8-5-3-4-6(12)9(8)13/h3-5H,2H2,1H3,(H,17,18)
InChIKeyLFNGDMOXVUUTDM-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.81
Rot. Bonds3

About 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid

1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid (PubChem CID 61074868) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
PubChem CID61074868
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1cccc(F)c1F
InChIInChI=1S/C11H9F2N3O2/c1-2-7-10(11(17)18)14-15-16(7)8-5-3-4-6(12)9(8)13/h3-5H,2H2,1H3,(H,17,18)
InChIKeyLFNGDMOXVUUTDM-UHFFFAOYSA-N
XLogP1.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
1-(2-ethoxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 53335498
5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid
CID 79766165
5-ethyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82200987
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-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid
CID 94940430
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
5-ethyl-1-(4-methoxy-2-methylphenyl)triazole-4-carboxylic acid
CID 97036200
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid
CID 79778683

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid (CID 61074868) is 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid?
The InChIKey is LFNGDMOXVUUTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c1-2-7-10(11(17)18)14-15-16(7)8-5-3-4-6(12)9(8)13/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid?
1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid has a molecular weight of 253.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 61074868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).