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

C11H8F3N3O3 — CID 16765272

IUPACmethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C11H8F3N3O3/c1-20-10(19)8-9(18)17(16-15-8)7-4-2-3-6(5-7)11(12,13)14/h2-5,16H,1H3
InChIKeyWXPBSQIYUYWGKG-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.37
Rot. Bonds2

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

methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 16765272) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID16765272
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Namemethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C11H8F3N3O3/c1-20-10(19)8-9(18)17(16-15-8)7-4-2-3-6(5-7)11(12,13)14/h2-5,16H,1H3
InChIKeyWXPBSQIYUYWGKG-UHFFFAOYSA-N
XLogP1.37
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (CID 16765272) is methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is WXPBSQIYUYWGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c1-20-10(19)8-9(18)17(16-15-8)7-4-2-3-6(5-7)11(12,13)14/h2-5,16H,1H3.
What are the key properties of methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 287.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 16765272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).