1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one

C8H9ClN4O — CID 10059051

IUPAC1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one
SMILESO=C1NCCN(c2cccc(Cl)n2)N1
InChIInChI=1S/C8H9ClN4O/c9-6-2-1-3-7(11-6)13-5-4-10-8(14)12-13/h1-3H,4-5H2,(H2,10,12,14)
InChIKeyAEXMTKPUGLALST-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.77
Rot. Bonds1

About 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one

1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one (PubChem CID 10059051) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one
PubChem CID10059051
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one
SMILESO=C1NCCN(c2cccc(Cl)n2)N1
InChIInChI=1S/C8H9ClN4O/c9-6-2-1-3-7(11-6)13-5-4-10-8(14)12-13/h1-3H,4-5H2,(H2,10,12,14)
InChIKeyAEXMTKPUGLALST-UHFFFAOYSA-N
XLogP0.77
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one (CID 10059051) is 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one is O=C1NCCN(c2cccc(Cl)n2)N1.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one?
The InChIKey is AEXMTKPUGLALST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c9-6-2-1-3-7(11-6)13-5-4-10-8(14)12-13/h1-3H,4-5H2,(H2,10,12,14).
What are the key properties of 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one?
1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one has a molecular weight of 212.64 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-1,2,4-triazinan-3-one is sourced from PubChem (CID 10059051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).