5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C12H6BrF3N4 — CID 15991448

IUPAC5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(-c2cccc(Br)c2)nc2ncnn12
InChIInChI=1S/C12H6BrF3N4/c13-8-3-1-2-7(4-8)9-5-10(12(14,15)16)20-11(19-9)17-6-18-20/h1-6H
InChIKeyJEPDTSPONWLGHE-UHFFFAOYSA-N
MW343.11 g/mol
LogP3.57
Rot. Bonds1

About 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 15991448) has the molecular formula C12H6BrF3N4 and a molecular weight of 343.11 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID15991448
Molecular FormulaC12H6BrF3N4
Molecular Weight343.11 g/mol
Exact Mass341.97
IUPAC Name5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(-c2cccc(Br)c2)nc2ncnn12
InChIInChI=1S/C12H6BrF3N4/c13-8-3-1-2-7(4-8)9-5-10(12(14,15)16)20-11(19-9)17-6-18-20/h1-6H
InChIKeyJEPDTSPONWLGHE-UHFFFAOYSA-N
XLogP3.57
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 15991448) is 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)(F)c1cc(-c2cccc(Br)c2)nc2ncnn12.
What is the InChIKey of 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JEPDTSPONWLGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N4/c13-8-3-1-2-7(4-8)9-5-10(12(14,15)16)20-11(19-9)17-6-18-20/h1-6H.
What are the key properties of 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 343.11 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15991448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).