ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate

C11H8ClF3N4O2 — CID 162414876

IUPACethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1-c1ccc(Cl)cn1
InChIInChI=1S/C11H8ClF3N4O2/c1-2-21-10(20)8-9(11(13,14)15)17-18-19(8)7-4-3-6(12)5-16-7/h3-5H,2H2,1H3
InChIKeyUUEYPSJXZGAAEM-UHFFFAOYSA-N
MW320.66 g/mol
LogP2.51
Rot. Bonds3

About ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 162414876) has the molecular formula C11H8ClF3N4O2 and a molecular weight of 320.66 g/mol. Its IUPAC name is ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID162414876
Molecular FormulaC11H8ClF3N4O2
Molecular Weight320.66 g/mol
Exact Mass320.03
IUPAC Nameethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1-c1ccc(Cl)cn1
InChIInChI=1S/C11H8ClF3N4O2/c1-2-21-10(20)8-9(11(13,14)15)17-18-19(8)7-4-3-6(12)5-16-7/h3-5H,2H2,1H3
InChIKeyUUEYPSJXZGAAEM-UHFFFAOYSA-N
XLogP2.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
CID 162414875
ethyl 3-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 165140559
ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 155020220
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate
CID 58386067
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
ethyl 5-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133097674
ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 97057547
2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate
CID 119056871
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
CID 54116858

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 162414876) is ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nnn1-c1ccc(Cl)cn1.
What is the InChIKey of ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is UUEYPSJXZGAAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O2/c1-2-21-10(20)8-9(11(13,14)15)17-18-19(8)7-4-3-6(12)5-16-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 320.66 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 162414876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).