8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C11H7BrFN5 — CID 146266600

IUPAC8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESNc1nc(-c2ccc(F)cc2)c(Br)c2nncn12
InChIInChI=1S/C11H7BrFN5/c12-8-9(6-1-3-7(13)4-2-6)16-11(14)18-5-15-17-10(8)18/h1-5H,(H2,14,16)
InChIKeyIXKPSDKUKTYWJJ-UHFFFAOYSA-N
MW308.11 g/mol
LogP2.28
Rot. Bonds1

About 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 146266600) has the molecular formula C11H7BrFN5 and a molecular weight of 308.11 g/mol. Its IUPAC name is 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID146266600
Molecular FormulaC11H7BrFN5
Molecular Weight308.11 g/mol
Exact Mass306.99
IUPAC Name8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESNc1nc(-c2ccc(F)cc2)c(Br)c2nncn12
InChIInChI=1S/C11H7BrFN5/c12-8-9(6-1-3-7(13)4-2-6)16-11(14)18-5-15-17-10(8)18/h1-5H,(H2,14,16)
InChIKeyIXKPSDKUKTYWJJ-UHFFFAOYSA-N
XLogP2.28
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.11
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 146266600) is 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Nc1nc(-c2ccc(F)cc2)c(Br)c2nncn12.
What is the InChIKey of 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is IXKPSDKUKTYWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN5/c12-8-9(6-1-3-7(13)4-2-6)16-11(14)18-5-15-17-10(8)18/h1-5H,(H2,14,16).
What are the key properties of 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 308.11 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 146266600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).