ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate

C12H12FN3O2 — CID 46398022

IUPACethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H12FN3O2/c1-2-18-11(17)7-10-14-12(16-15-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyOYAXZZBAITUIMJ-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.72
Rot. Bonds4

About ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate

ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 46398022) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID46398022
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Nameethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H12FN3O2/c1-2-18-11(17)7-10-14-12(16-15-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyOYAXZZBAITUIMJ-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]acetate
CID 1483083
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381
ethyl 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetate
CID 1486073
1H-1,2,4-Triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phenyl]-
CID 9816620
5-Phenyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester
CID 654883
3-Ethoxy-5-phenyl-1H-1,2,4-triazole
CID 12325080
propan-2-yl (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503692
ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 59531741
5-phenyl-4H-1,2,4-triazole-3-carbaldehyde
CID 560811
3-methoxy-5-phenyl-4H-1,2,4-triazole
CID 12344294
3-(3-phenyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 12461538
3-Benzyl-5-(2-ethoxyethyl)-1H-1,2,4-triazole
CID 50975286

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate (CID 46398022) is ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is OYAXZZBAITUIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-2-18-11(17)7-10-14-12(16-15-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 249.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 46398022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).