methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C8H5F3N4O2 — CID 101185442

IUPACmethyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nc(C(F)(F)F)ccn2n1
InChIInChI=1S/C8H5F3N4O2/c1-17-6(16)5-13-7-12-4(8(9,10)11)2-3-15(7)14-5/h2-3H,1H3
InChIKeyYAYZHOCTTOGJDZ-UHFFFAOYSA-N
MW246.15 g/mol
LogP0.93
Rot. Bonds1

About methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 101185442) has the molecular formula C8H5F3N4O2 and a molecular weight of 246.15 g/mol. Its IUPAC name is methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID101185442
Molecular FormulaC8H5F3N4O2
Molecular Weight246.15 g/mol
Exact Mass246.04
IUPAC Namemethyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nc(C(F)(F)F)ccn2n1
InChIInChI=1S/C8H5F3N4O2/c1-17-6(16)5-13-7-12-4(8(9,10)11)2-3-15(7)14-5/h2-3H,1H3
InChIKeyYAYZHOCTTOGJDZ-UHFFFAOYSA-N
XLogP0.93
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 101185442) is methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2nc(C(F)(F)F)ccn2n1.
What is the InChIKey of methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YAYZHOCTTOGJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O2/c1-17-6(16)5-13-7-12-4(8(9,10)11)2-3-15(7)14-5/h2-3H,1H3.
What are the key properties of methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 246.15 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 101185442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).