ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate

C12H11BrFN3O2 — CID 69294253

IUPACethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(Br)cc2F)nn1
InChIInChI=1S/C12H11BrFN3O2/c1-2-19-12(18)7-17-6-11(15-16-17)9-4-3-8(13)5-10(9)14/h3-6H,2,7H2,1H3
InChIKeyFYRUZXOQBUWHGK-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.41
Rot. Bonds4

About ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate

ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate (PubChem CID 69294253) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate
PubChem CID69294253
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Nameethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(Br)cc2F)nn1
InChIInChI=1S/C12H11BrFN3O2/c1-2-19-12(18)7-17-6-11(15-16-17)9-4-3-8(13)5-10(9)14/h3-6H,2,7H2,1H3
InChIKeyFYRUZXOQBUWHGK-UHFFFAOYSA-N
XLogP2.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate
CID 59525782
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
CID 70847799
ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate
CID 171521791
ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate
CID 167871828
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
CID 166241840
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate
CID 85472879
ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142682771
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 142682727

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate (CID 69294253) is ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccc(Br)cc2F)nn1.
What is the InChIKey of ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate?
The InChIKey is FYRUZXOQBUWHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-2-19-12(18)7-17-6-11(15-16-17)9-4-3-8(13)5-10(9)14/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate?
ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate has a molecular weight of 328.14 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate is sourced from PubChem (CID 69294253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).