ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

C12H12FN3O2 — CID 157020886

IUPACethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(F)c2ccccc2)n1
InChIInChI=1S/C12H12FN3O2/c1-2-18-12(17)11-14-10(15-16-11)9(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,15,16)
InChIKeyJYSLWYBULPBZFO-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.04
Rot. Bonds4

About ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 157020886) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID157020886
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Nameethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(F)c2ccccc2)n1
InChIInChI=1S/C12H12FN3O2/c1-2-18-12(17)11-14-10(15-16-11)9(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,15,16)
InChIKeyJYSLWYBULPBZFO-UHFFFAOYSA-N
XLogP2.04
TPSA67.87 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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetate
CID 1486073
5-Phenyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester
CID 654883
Methyl 5-(7-Phenylheptanoyl)-4H-1,2,4-triazole-3-carboxylate
CID 24949077
ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 59531741
sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 155294546
5-benzyl-1H-1,2,4-triazole-3-carboxylic acid
CID 90345164
5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
CID 50961294
3-Benzyl-5-(2-ethoxyethyl)-1H-1,2,4-triazole
CID 50975286
ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 55184919
ethyl 5-phenyl-4H-1,2,4-triazole-3-carboxylate
CID 4571419
5-(methoxymethyl)-3-phenyl-1H-1,2,4-triazole
CID 46398006
sodium 5-phenyl-4H-1,2,4-triazole-3-carboxylate
CID 90187400

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (CID 157020886) is ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C(F)c2ccccc2)n1.
What is the InChIKey of ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is JYSLWYBULPBZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-2-18-12(17)11-14-10(15-16-11)9(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 249.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 157020886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).