2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

C11H11F5N4 — CID 176739067

IUPAC2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCC(C)(C)c1nc2cc(C(F)(F)C(F)(F)F)ncn2n1
InChIInChI=1S/C11H11F5N4/c1-9(2,3)8-18-7-4-6(17-5-20(7)19-8)10(12,13)11(14,15)16/h4-5H,1-3H3
InChIKeyUKLDZLXTMJFQGX-UHFFFAOYSA-N
MW294.23 g/mol
LogP3.08
Rot. Bonds1

About 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 176739067) has the molecular formula C11H11F5N4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID176739067
Molecular FormulaC11H11F5N4
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCC(C)(C)c1nc2cc(C(F)(F)C(F)(F)F)ncn2n1
InChIInChI=1S/C11H11F5N4/c1-9(2,3)8-18-7-4-6(17-5-20(7)19-8)10(12,13)11(14,15)16/h4-5H,1-3H3
InChIKeyUKLDZLXTMJFQGX-UHFFFAOYSA-N
XLogP3.08
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (CID 176739067) is 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is CC(C)(C)c1nc2cc(C(F)(F)C(F)(F)F)ncn2n1.
What is the InChIKey of 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is UKLDZLXTMJFQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N4/c1-9(2,3)8-18-7-4-6(17-5-20(7)19-8)10(12,13)11(14,15)16/h4-5H,1-3H3.
What are the key properties of 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 294.23 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 176739067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).