6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane

C14H24BrN3 — CID 168893975

IUPAC6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane
SMILESBrc1ccc2nncn2c1.CC.CCCCCC
InChIInChI=1S/C6H4BrN3.C6H14.C2H6/c7-5-1-2-6-9-8-4-10(6)3-5;1-3-5-6-4-2;1-2/h1-4H;3-6H2,1-2H3;1-2H3
InChIKeyPXWFQYYGTKUYAY-UHFFFAOYSA-N
MW314.27 g/mol
LogP5.10
Rot. Bonds3

About 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane

6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane (PubChem CID 168893975) has the molecular formula C14H24BrN3 and a molecular weight of 314.27 g/mol. Its IUPAC name is 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane.

Molecular Properties

Compound Name6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane
PubChem CID168893975
Molecular FormulaC14H24BrN3
Molecular Weight314.27 g/mol
Exact Mass313.12
IUPAC Name6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane
SMILESBrc1ccc2nncn2c1.CC.CCCCCC
InChIInChI=1S/C6H4BrN3.C6H14.C2H6/c7-5-1-2-6-9-8-4-10(6)3-5;1-3-5-6-4-2;1-2/h1-4H;3-6H2,1-2H3;1-2H3
InChIKeyPXWFQYYGTKUYAY-UHFFFAOYSA-N
XLogP5.10
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.27
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane?
The IUPAC name of 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane (CID 168893975) is 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane.
What is the SMILES notation for 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane?
The canonical SMILES for 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane is Brc1ccc2nncn2c1.CC.CCCCCC.
What is the InChIKey of 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane?
The InChIKey is PXWFQYYGTKUYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3.C6H14.C2H6/c7-5-1-2-6-9-8-4-10(6)3-5;1-3-5-6-4-2;1-2/h1-4H;3-6H2,1-2H3;1-2H3.
What are the key properties of 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane?
6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane has a molecular weight of 314.27 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;ethane;hexane is sourced from PubChem (CID 168893975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).