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

C7H2F3N4O2- — CID 7174590

IUPAC7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C([O-])c1nc2nccc(C(F)(F)F)n2n1
InChIInChI=1S/C7H3F3N4O2/c8-7(9,10)3-1-2-11-6-12-4(5(15)16)13-14(3)6/h1-2H,(H,15,16)/p-1
InChIKeyHCOBGRMQYYDATD-UHFFFAOYSA-M
MW231.11 g/mol
LogP-0.49
Rot. Bonds1

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

7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7174590) has the molecular formula C7H2F3N4O2- and a molecular weight of 231.11 g/mol. Its IUPAC name is 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7174590
Molecular FormulaC7H2F3N4O2-
Molecular Weight231.11 g/mol
Exact Mass231.01
IUPAC Name7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C([O-])c1nc2nccc(C(F)(F)F)n2n1
InChIInChI=1S/C7H3F3N4O2/c8-7(9,10)3-1-2-11-6-12-4(5(15)16)13-14(3)6/h1-2H,(H,15,16)/p-1
InChIKeyHCOBGRMQYYDATD-UHFFFAOYSA-M
XLogP-0.49
TPSA83.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7174590) is 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is O=C([O-])c1nc2nccc(C(F)(F)F)n2n1.
What is the InChIKey of 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is HCOBGRMQYYDATD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3F3N4O2/c8-7(9,10)3-1-2-11-6-12-4(5(15)16)13-14(3)6/h1-2H,(H,15,16)/p-1.
What are the key properties of 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 231.11 g/mol, XLogP of -0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7174590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).