2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane

C9H11ClN4 — CID 114999242

IUPAC2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane
SMILESClc1nncc(N2CC3CCC2C3)n1
InChIInChI=1S/C9H11ClN4/c10-9-12-8(4-11-13-9)14-5-6-1-2-7(14)3-6/h4,6-7H,1-3,5H2
InChIKeyQOMHEYFKKJTEDK-UHFFFAOYSA-N
MW210.67 g/mol
LogP1.51
Rot. Bonds1

About 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane

2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane (PubChem CID 114999242) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane
PubChem CID114999242
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane
SMILESClc1nncc(N2CC3CCC2C3)n1
InChIInChI=1S/C9H11ClN4/c10-9-12-8(4-11-13-9)14-5-6-1-2-7(14)3-6/h4,6-7H,1-3,5H2
InChIKeyQOMHEYFKKJTEDK-UHFFFAOYSA-N
XLogP1.51
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane (CID 114999242) is 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane is Clc1nncc(N2CC3CCC2C3)n1.
What is the InChIKey of 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is QOMHEYFKKJTEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4/c10-9-12-8(4-11-13-9)14-5-6-1-2-7(14)3-6/h4,6-7H,1-3,5H2.
What are the key properties of 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane?
2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 210.67 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,2,4-triazin-5-yl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 114999242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).