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

C13H9F6N3O3 — CID 2726365

IUPACethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C13H9F6N3O3/c1-2-25-11(24)9-10(23)22(21-20-9)8-4-6(12(14,15)16)3-7(5-8)13(17,18)19/h3-5,21H,2H2,1H3
InChIKeyROLHKFPQSXOHHV-UHFFFAOYSA-N
MW369.22 g/mol
LogP2.77
Rot. Bonds3

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

ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate (PubChem CID 2726365) has the molecular formula C13H9F6N3O3 and a molecular weight of 369.22 g/mol. Its IUPAC name is ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate
PubChem CID2726365
Molecular FormulaC13H9F6N3O3
Molecular Weight369.22 g/mol
Exact Mass369.05
IUPAC Nameethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C13H9F6N3O3/c1-2-25-11(24)9-10(23)22(21-20-9)8-4-6(12(14,15)16)3-7(5-8)13(17,18)19/h3-5,21H,2H2,1H3
InChIKeyROLHKFPQSXOHHV-UHFFFAOYSA-N
XLogP2.77
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 118865541
Methyl 5-hydroxy-1-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylate
CID 16765272
Ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 68617371
1-(3,5-bis-trifluoromethyl-benzyl)-5-hydroxy-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester
CID 86601204
ethyl 3-[N-[methyl(propanoyl)amino]-3-(trifluoromethyl)anilino]-3-oxopropanoate
CID 132165569
ethyl 3-[N-[formyl(methyl)amino]-3-(trifluoromethyl)anilino]-3-oxopropanoate
CID 132208545
[5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate
CID 152633542
3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide
CID 53290328
ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate
CID 82990626
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid
CID 134094062
methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate
CID 6710836
Methyl 5-hydroxy-1-(3-methylphenyl)-1,2,3-triazole-4-carboxylate
CID 4912828

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate (CID 2726365) is ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is ROLHKFPQSXOHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3O3/c1-2-25-11(24)9-10(23)22(21-20-9)8-4-6(12(14,15)16)3-7(5-8)13(17,18)19/h3-5,21H,2H2,1H3.
What are the key properties of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate?
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 369.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 2726365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).