ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate

C13H14FN3O4 — CID 169401502

IUPACethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(F)cc(OC)cc1OC
InChIInChI=1S/C13H14FN3O4/c1-4-21-13(18)12-11(15-17-16-12)10-8(14)5-7(19-2)6-9(10)20-3/h5-6H,4H2,1-3H3,(H,15,16,17)
InChIKeyPYEVXXHROSXUJB-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.80
Rot. Bonds5

About ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401502) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169401502
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Nameethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(F)cc(OC)cc1OC
InChIInChI=1S/C13H14FN3O4/c1-4-21-13(18)12-11(15-17-16-12)10-8(14)5-7(19-2)6-9(10)20-3/h5-6H,4H2,1-3H3,(H,15,16,17)
InChIKeyPYEVXXHROSXUJB-UHFFFAOYSA-N
XLogP1.80
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399340
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400127
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402418
ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169400485
ethyl 5-[3-(difluoromethoxy)-5-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401403
diethyl 2,6-dimethyl-4-(2,4,6-trimethoxyphenyl)pyridine-3,5-dicarboxylate
CID 135122096

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate (CID 169401502) is ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1c(F)cc(OC)cc1OC.
What is the InChIKey of ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is PYEVXXHROSXUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-4-21-13(18)12-11(15-17-16-12)10-8(14)5-7(19-2)6-9(10)20-3/h5-6H,4H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 295.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).