ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate

C12H10F3N3O3 — CID 169401402

IUPACethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC(F)F)c1F
InChIInChI=1S/C12H10F3N3O3/c1-2-20-11(19)10-9(16-18-17-10)6-4-3-5-7(8(6)13)21-12(14)15/h3-5,12H,2H2,1H3,(H,16,17,18)
InChIKeyNDQOVASSQGGNPX-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.39
Rot. Bonds5

About ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate (PubChem CID 169401402) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
PubChem CID169401402
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Nameethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC(F)F)c1F
InChIInChI=1S/C12H10F3N3O3/c1-2-20-11(19)10-9(16-18-17-10)6-4-3-5-7(8(6)13)21-12(14)15/h3-5,12H,2H2,1H3,(H,16,17,18)
InChIKeyNDQOVASSQGGNPX-UHFFFAOYSA-N
XLogP2.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate
CID 169401448
ethyl 5-[3-(difluoromethoxy)-5-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401403
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate (CID 169401402) is ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(OC(F)F)c1F.
What is the InChIKey of ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate?
The InChIKey is NDQOVASSQGGNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-2-20-11(19)10-9(16-18-17-10)6-4-3-5-7(8(6)13)21-12(14)15/h3-5,12H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate has a molecular weight of 301.22 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).