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2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

C13H9BrF3N5O2S — CID 155730506

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C13H9BrF3N5O2S/c1-2-25(23,24)8-3-7(14)5-18-11(8)12-20-10-4-9(13(15,16)17)19-6-22(10)21-12/h3-6H,2H2,1H3
InChIKeyVOPVCPLTZJHMMC-UHFFFAOYSA-N
MW436.21 g/mol
LogP2.76
Rot. Bonds3

About 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 155730506) has the molecular formula C13H9BrF3N5O2S and a molecular weight of 436.21 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID155730506
Molecular FormulaC13H9BrF3N5O2S
Molecular Weight436.21 g/mol
Exact Mass434.96
IUPAC Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C13H9BrF3N5O2S/c1-2-25(23,24)8-3-7(14)5-18-11(8)12-20-10-4-9(13(15,16)17)19-6-22(10)21-12/h3-6H,2H2,1H3
InChIKeyVOPVCPLTZJHMMC-UHFFFAOYSA-N
XLogP2.76
TPSA90.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (CID 155730506) is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is CCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)ncn2n1.
What is the InChIKey of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is VOPVCPLTZJHMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N5O2S/c1-2-25(23,24)8-3-7(14)5-18-11(8)12-20-10-4-9(13(15,16)17)19-6-22(10)21-12/h3-6H,2H2,1H3.
What are the key properties of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 436.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 155730506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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