ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate

C12H11F2N3O3 — CID 63381732

IUPACethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2OC(F)F)n[nH]1
InChIInChI=1S/C12H11F2N3O3/c1-2-19-11(18)10-15-9(16-17-10)7-5-3-4-6-8(7)20-12(13)14/h3-6,12H,2H2,1H3,(H,15,16,17)
InChIKeyFNAYKUQOPUEFND-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.25
Rot. Bonds5

About ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate

ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 63381732) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID63381732
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Nameethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2OC(F)F)n[nH]1
InChIInChI=1S/C12H11F2N3O3/c1-2-19-11(18)10-15-9(16-17-10)7-5-3-4-6-8(7)20-12(13)14/h3-6,12H,2H2,1H3,(H,15,16,17)
InChIKeyFNAYKUQOPUEFND-UHFFFAOYSA-N
XLogP2.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 115370123
ethyl 3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381782
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 3-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381738
ethyl 3-(5-amino-2,4-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66289247
ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66287784
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
CID 63381274
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate (CID 63381732) is ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2ccccc2OC(F)F)n[nH]1.
What is the InChIKey of ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is FNAYKUQOPUEFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-2-19-11(18)10-15-9(16-17-10)7-5-3-4-6-8(7)20-12(13)14/h3-6,12H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 283.23 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 63381732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).