5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid

C12H12FN3O2 — CID 53366340

IUPAC5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c1-2-10-11(12(17)18)14-15-16(10)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyDBYGVJYOSBEGGI-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.73
Rot. Bonds4

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

5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 53366340) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID53366340
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c1-2-10-11(12(17)18)14-15-16(10)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyDBYGVJYOSBEGGI-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
5-ethyl-1-[(4-fluorophenyl)methyl]triazol-4-amine
CID 79542224
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid (CID 53366340) is 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1ccc(F)cc1.
What is the InChIKey of 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is DBYGVJYOSBEGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-2-10-11(12(17)18)14-15-16(10)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid?
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 53366340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).