1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine

C10H14BrN5 — CID 171553416

IUPAC1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESBrc1cnc(N2CCC3CCNCC32)nn1
InChIInChI=1S/C10H14BrN5/c11-9-6-13-10(15-14-9)16-4-2-7-1-3-12-5-8(7)16/h6-8,12H,1-5H2
InChIKeyDLCLLVDCXTZVFC-UHFFFAOYSA-N
MW284.16 g/mol
LogP0.82
Rot. Bonds1

About 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine

1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine (PubChem CID 171553416) has the molecular formula C10H14BrN5 and a molecular weight of 284.16 g/mol. Its IUPAC name is 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
PubChem CID171553416
Molecular FormulaC10H14BrN5
Molecular Weight284.16 g/mol
Exact Mass283.04
IUPAC Name1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESBrc1cnc(N2CCC3CCNCC32)nn1
InChIInChI=1S/C10H14BrN5/c11-9-6-13-10(15-14-9)16-4-2-7-1-3-12-5-8(7)16/h6-8,12H,1-5H2
InChIKeyDLCLLVDCXTZVFC-UHFFFAOYSA-N
XLogP0.82
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The IUPAC name of 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine (CID 171553416) is 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine is Brc1cnc(N2CCC3CCNCC32)nn1.
What is the InChIKey of 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The InChIKey is DLCLLVDCXTZVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5/c11-9-6-13-10(15-14-9)16-4-2-7-1-3-12-5-8(7)16/h6-8,12H,1-5H2.
What are the key properties of 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine has a molecular weight of 284.16 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine is sourced from PubChem (CID 171553416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).