ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate

C8H11F2N3O2 — CID 102644905

IUPACethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC)c1C(F)F
InChIInChI=1S/C8H11F2N3O2/c1-3-13-6(7(9)10)5(11-12-13)8(14)15-4-2/h7H,3-4H2,1-2H3
InChIKeyINBIUSZEERTZEO-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.41
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate (PubChem CID 102644905) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate
PubChem CID102644905
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Nameethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC)c1C(F)F
InChIInChI=1S/C8H11F2N3O2/c1-3-13-6(7(9)10)5(11-12-13)8(14)15-4-2/h7H,3-4H2,1-2H3
InChIKeyINBIUSZEERTZEO-UHFFFAOYSA-N
XLogP1.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 13327637
5-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054895
methyl 5-formyl-1-methyl-1H-1,2,3-triazole-4-carboxylate
CID 162341133
Diethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57391488
Diethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57393251
Dimethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57399596
ethyl 1,5-dimethyl-1H-1,2,3-triazole-4-carboxylate
CID 14969764
1-(2,2-difluoroethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055759
ethyl 5-(difluoromethyl)-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 126838239
ethyl 1-tert-butyl-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 10932741
Diethyl 1-(4-ethoxy-4-oxobutyl)triazole-4,5-dicarboxylate
CID 386528
Ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680701

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate (CID 102644905) is ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate is CCOC(=O)c1nnn(CC)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate?
The InChIKey is INBIUSZEERTZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-3-13-6(7(9)10)5(11-12-13)8(14)15-4-2/h7H,3-4H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate has a molecular weight of 219.19 g/mol, XLogP of 1.41, 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-ethyltriazole-4-carboxylate is sourced from PubChem (CID 102644905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).