1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid

C11H10FN3O2 — CID 82207145

IUPAC1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C11H10FN3O2/c1-2-15-10(9(11(16)17)13-14-15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,16,17)
InChIKeyGDRPLZWKVBUKMS-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.80
Rot. Bonds3

About 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid

1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 82207145) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID82207145
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C11H10FN3O2/c1-2-15-10(9(11(16)17)13-14-15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,16,17)
InChIKeyGDRPLZWKVBUKMS-UHFFFAOYSA-N
XLogP1.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644347
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102644341
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644290
1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid
CID 136995797
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid (CID 82207145) is 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is GDRPLZWKVBUKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-2-15-10(9(11(16)17)13-14-15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid?
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 235.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82207145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).