ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate

C9H8F3N5O2 — CID 73425236

IUPACethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ncnc2c1nnn2CC(F)(F)F
InChIInChI=1S/C9H8F3N5O2/c1-2-19-8(18)6-5-7(14-4-13-6)17(16-15-5)3-9(10,11)12/h4H,2-3H2,1H3
InChIKeyLBDLHFPSVCCVAR-UHFFFAOYSA-N
MW275.19 g/mol
LogP0.96
Rot. Bonds3

About ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate

ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate (PubChem CID 73425236) has the molecular formula C9H8F3N5O2 and a molecular weight of 275.19 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate
PubChem CID73425236
Molecular FormulaC9H8F3N5O2
Molecular Weight275.19 g/mol
Exact Mass275.06
IUPAC Nameethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ncnc2c1nnn2CC(F)(F)F
InChIInChI=1S/C9H8F3N5O2/c1-2-19-8(18)6-5-7(14-4-13-6)17(16-15-5)3-9(10,11)12/h4H,2-3H2,1H3
InChIKeyLBDLHFPSVCCVAR-UHFFFAOYSA-N
XLogP0.96
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate (CID 73425236) is ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate is CCOC(=O)c1ncnc2c1nnn2CC(F)(F)F.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate?
The InChIKey is LBDLHFPSVCCVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O2/c1-2-19-8(18)6-5-7(14-4-13-6)17(16-15-5)3-9(10,11)12/h4H,2-3H2,1H3.
What are the key properties of ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate?
ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate has a molecular weight of 275.19 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 73425236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).