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

C8H4ClF3N4O2 — CID 88640732

IUPACmethyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nc(Cl)cc(C(F)(F)F)n2n1
InChIInChI=1S/C8H4ClF3N4O2/c1-18-6(17)5-14-7-13-4(9)2-3(8(10,11)12)16(7)15-5/h2H,1H3
InChIKeyXHLLZJKLJBQTSK-UHFFFAOYSA-N
MW280.59 g/mol
LogP1.58
Rot. Bonds1

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

methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 88640732) has the molecular formula C8H4ClF3N4O2 and a molecular weight of 280.59 g/mol. Its IUPAC name is methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID88640732
Molecular FormulaC8H4ClF3N4O2
Molecular Weight280.59 g/mol
Exact Mass280.00
IUPAC Namemethyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nc(Cl)cc(C(F)(F)F)n2n1
InChIInChI=1S/C8H4ClF3N4O2/c1-18-6(17)5-14-7-13-4(9)2-3(8(10,11)12)16(7)15-5/h2H,1H3
InChIKeyXHLLZJKLJBQTSK-UHFFFAOYSA-N
XLogP1.58
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.59
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 88640732) is methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2nc(Cl)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is XHLLZJKLJBQTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N4O2/c1-18-6(17)5-14-7-13-4(9)2-3(8(10,11)12)16(7)15-5/h2H,1H3.
What are the key properties of methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 280.59 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 88640732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).