2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane

C12H13ClN6 — CID 62862906

IUPAC2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane
SMILESClc1nc(N2CC3CCC2C3)nc(-n2cccn2)n1
InChIInChI=1S/C12H13ClN6/c13-10-15-11(18-7-8-2-3-9(18)6-8)17-12(16-10)19-5-1-4-14-19/h1,4-5,8-9H,2-3,6-7H2
InChIKeyPUGGONRUCNUZOD-UHFFFAOYSA-N
MW276.73 g/mol
LogP1.70
Rot. Bonds2

About 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane

2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane (PubChem CID 62862906) has the molecular formula C12H13ClN6 and a molecular weight of 276.73 g/mol. Its IUPAC name is 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane
PubChem CID62862906
Molecular FormulaC12H13ClN6
Molecular Weight276.73 g/mol
Exact Mass276.09
IUPAC Name2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane
SMILESClc1nc(N2CC3CCC2C3)nc(-n2cccn2)n1
InChIInChI=1S/C12H13ClN6/c13-10-15-11(18-7-8-2-3-9(18)6-8)17-12(16-10)19-5-1-4-14-19/h1,4-5,8-9H,2-3,6-7H2
InChIKeyPUGGONRUCNUZOD-UHFFFAOYSA-N
XLogP1.70
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane (CID 62862906) is 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane is Clc1nc(N2CC3CCC2C3)nc(-n2cccn2)n1.
What is the InChIKey of 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is PUGGONRUCNUZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6/c13-10-15-11(18-7-8-2-3-9(18)6-8)17-12(16-10)19-5-1-4-14-19/h1,4-5,8-9H,2-3,6-7H2.
What are the key properties of 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane?
2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 276.73 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 62862906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).