ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C9H7F3N4O3 — CID 1377800

IUPACethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(C(F)(F)F)[nH]n2c1=O
InChIInChI=1S/C9H7F3N4O3/c1-2-19-6(18)4-3-13-8-14-7(9(10,11)12)15-16(8)5(4)17/h3H,2H2,1H3,(H,13,14,15)
InChIKeyMUQJQCMYXIUPRT-UHFFFAOYSA-N
MW276.17 g/mol
LogP0.61
Rot. Bonds2

About ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1377800) has the molecular formula C9H7F3N4O3 and a molecular weight of 276.17 g/mol. Its IUPAC name is ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1377800
Molecular FormulaC9H7F3N4O3
Molecular Weight276.17 g/mol
Exact Mass276.05
IUPAC Nameethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(C(F)(F)F)[nH]n2c1=O
InChIInChI=1S/C9H7F3N4O3/c1-2-19-6(18)4-3-13-8-14-7(9(10,11)12)15-16(8)5(4)17/h3H,2H2,1H3,(H,13,14,15)
InChIKeyMUQJQCMYXIUPRT-UHFFFAOYSA-N
XLogP0.61
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1377800) is ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(C(F)(F)F)[nH]n2c1=O.
What is the InChIKey of ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MUQJQCMYXIUPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O3/c1-2-19-6(18)4-3-13-8-14-7(9(10,11)12)15-16(8)5(4)17/h3H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 276.17 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1377800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).