2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine

C13H17BrN4 — CID 117257708

IUPAC2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine
SMILESBrc1ccc2nc(CN3CCCCCC3)nn2c1
InChIInChI=1S/C13H17BrN4/c14-11-5-6-13-15-12(16-18(13)9-11)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyWVLACTBIXOQBBM-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.87
Rot. Bonds2

About 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine

2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 117257708) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID117257708
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine
SMILESBrc1ccc2nc(CN3CCCCCC3)nn2c1
InChIInChI=1S/C13H17BrN4/c14-11-5-6-13-15-12(16-18(13)9-11)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyWVLACTBIXOQBBM-UHFFFAOYSA-N
XLogP2.87
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine (CID 117257708) is 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine is Brc1ccc2nc(CN3CCCCCC3)nn2c1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is WVLACTBIXOQBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c14-11-5-6-13-15-12(16-18(13)9-11)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine?
2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 309.21 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-6-bromo-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 117257708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).