ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate

C12H11F2N3O3 — CID 169400127

IUPACethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(F)cc(F)c1OC
InChIInChI=1S/C12H11F2N3O3/c1-3-20-12(18)10-9(15-17-16-10)7-4-6(13)5-8(14)11(7)19-2/h4-5H,3H2,1-2H3,(H,15,16,17)
InChIKeyVQDBTMYZSFDLMC-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.94
Rot. Bonds4

About ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400127) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169400127
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Nameethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(F)cc(F)c1OC
InChIInChI=1S/C12H11F2N3O3/c1-3-20-12(18)10-9(15-17-16-10)7-4-6(13)5-8(14)11(7)19-2/h4-5H,3H2,1-2H3,(H,15,16,17)
InChIKeyVQDBTMYZSFDLMC-UHFFFAOYSA-N
XLogP1.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
ethyl 5-(2-bromo-5-fluoro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401409
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169400620
ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401502
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate (CID 169400127) is ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(F)cc(F)c1OC.
What is the InChIKey of ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is VQDBTMYZSFDLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-3-20-12(18)10-9(15-17-16-10)7-4-6(13)5-8(14)11(7)19-2/h4-5H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 283.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).