ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate

C12H10F3N3O2 — CID 102448685

IUPACethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(F)cc2)c1C(F)F
InChIInChI=1S/C12H10F3N3O2/c1-2-20-12(19)9-10(11(14)15)18(17-16-9)8-5-3-7(13)4-6-8/h3-6,11H,2H2,1H3
InChIKeyWYQGFPYVAUKQQG-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.52
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate (PubChem CID 102448685) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
PubChem CID102448685
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Nameethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(F)cc2)c1C(F)F
InChIInChI=1S/C12H10F3N3O2/c1-2-20-12(19)9-10(11(14)15)18(17-16-9)8-5-3-7(13)4-6-8/h3-6,11H,2H2,1H3
InChIKeyWYQGFPYVAUKQQG-UHFFFAOYSA-N
XLogP2.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
CID 134818008
ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
CID 102644879
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
N-(2-ethoxy-6-methylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 127046483
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate (CID 102448685) is ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(F)cc2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate?
The InChIKey is WYQGFPYVAUKQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-2-20-12(19)9-10(11(14)15)18(17-16-9)8-5-3-7(13)4-6-8/h3-6,11H,2H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate has a molecular weight of 285.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 102448685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).