ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate

C11H13F2N5O2 — CID 103115903

IUPACethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(F)F)c1-c1cncn1C
InChIInChI=1S/C11H13F2N5O2/c1-3-20-11(19)9-10(7-4-14-6-17(7)2)18(16-15-9)5-8(12)13/h4,6,8H,3,5H2,1-2H3
InChIKeyLQOYKTKRPJAWJS-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.12
Rot. Bonds5

About ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate

ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate (PubChem CID 103115903) has the molecular formula C11H13F2N5O2 and a molecular weight of 285.25 g/mol. Its IUPAC name is ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
PubChem CID103115903
Molecular FormulaC11H13F2N5O2
Molecular Weight285.25 g/mol
Exact Mass285.10
IUPAC Nameethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(F)F)c1-c1cncn1C
InChIInChI=1S/C11H13F2N5O2/c1-3-20-11(19)9-10(7-4-14-6-17(7)2)18(16-15-9)5-8(12)13/h4,6,8H,3,5H2,1-2H3
InChIKeyLQOYKTKRPJAWJS-UHFFFAOYSA-N
XLogP1.12
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115502
5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 103115594
1-(3-hydroxy-3-methylbutyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115550
1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115560
ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate
CID 122170798
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052673

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate (CID 103115903) is ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(F)F)c1-c1cncn1C.
What is the InChIKey of ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
The InChIKey is LQOYKTKRPJAWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O2/c1-3-20-11(19)9-10(7-4-14-6-17(7)2)18(16-15-9)5-8(12)13/h4,6,8H,3,5H2,1-2H3.
What are the key properties of ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate has a molecular weight of 285.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 103115903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).