methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C9H7F3N4O2 — CID 646869

IUPACmethyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nc(C)cc(C(F)(F)F)n2n1
InChIInChI=1S/C9H7F3N4O2/c1-4-3-5(9(10,11)12)16-8(13-4)14-6(15-16)7(17)18-2/h3H,1-2H3
InChIKeyPRFBYKZPZLEBIA-UHFFFAOYSA-N
MW260.18 g/mol
LogP1.24
Rot. Bonds1

About methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 646869) has the molecular formula C9H7F3N4O2 and a molecular weight of 260.18 g/mol. Its IUPAC name is methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID646869
Molecular FormulaC9H7F3N4O2
Molecular Weight260.18 g/mol
Exact Mass260.05
IUPAC Namemethyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nc(C)cc(C(F)(F)F)n2n1
InChIInChI=1S/C9H7F3N4O2/c1-4-3-5(9(10,11)12)16-8(13-4)14-6(15-16)7(17)18-2/h3H,1-2H3
InChIKeyPRFBYKZPZLEBIA-UHFFFAOYSA-N
XLogP1.24
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 646869) is methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2nc(C)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is PRFBYKZPZLEBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2/c1-4-3-5(9(10,11)12)16-8(13-4)14-6(15-16)7(17)18-2/h3H,1-2H3.
What are the key properties of methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 260.18 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 646869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).