ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate

C13H14FN3O3 — CID 166241840

IUPACethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(COc2ccccc2F)nn1
InChIInChI=1S/C13H14FN3O3/c1-2-19-13(18)8-17-7-10(15-16-17)9-20-12-6-4-3-5-11(12)14/h3-7H,2,8-9H2,1H3
InChIKeyMGBWSVPHADXXBK-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.56
Rot. Bonds6

About ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate

ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate (PubChem CID 166241840) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
PubChem CID166241840
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Nameethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(COc2ccccc2F)nn1
InChIInChI=1S/C13H14FN3O3/c1-2-19-13(18)8-17-7-10(15-16-17)9-20-12-6-4-3-5-11(12)14/h3-7H,2,8-9H2,1H3
InChIKeyMGBWSVPHADXXBK-UHFFFAOYSA-N
XLogP1.56
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetamide
CID 100830994
2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]-N-(5-methyl-2-pyridinyl)acetamide
CID 100830989
2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]-N-(2-methylpropyl)acetamide
CID 100830965
3-[[2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100830471
[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
CID 53488016
2-[[2-[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]acetyl]amino]acetamide
CID 100830162
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid
CID 155540310
N-[(2S)-butan-2-yl]-2-[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830183
ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate
CID 165402412
ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate
CID 155884554
1-(azetidin-3-yl)-4-[(2-fluorophenoxy)methyl]triazole;2,2,2-trifluoroacetic acid
CID 167887297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate (CID 166241840) is ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(COc2ccccc2F)nn1.
What is the InChIKey of ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate?
The InChIKey is MGBWSVPHADXXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-2-19-13(18)8-17-7-10(15-16-17)9-20-12-6-4-3-5-11(12)14/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate?
ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate has a molecular weight of 279.27 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 166241840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).