1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one

C9H11ClN4O — CID 10633035

IUPAC1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one
SMILESCC1CN(c2cccc(Cl)n2)NC(=O)N1
InChIInChI=1S/C9H11ClN4O/c1-6-5-14(13-9(15)11-6)8-4-2-3-7(10)12-8/h2-4,6H,5H2,1H3,(H2,11,13,15)
InChIKeyQVFPFVBPNCESQD-UHFFFAOYSA-N
MW226.67 g/mol
LogP1.16
Rot. Bonds1

About 1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one

1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one (PubChem CID 10633035) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one
PubChem CID10633035
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one
SMILESCC1CN(c2cccc(Cl)n2)NC(=O)N1
InChIInChI=1S/C9H11ClN4O/c1-6-5-14(13-9(15)11-6)8-4-2-3-7(10)12-8/h2-4,6H,5H2,1H3,(H2,11,13,15)
InChIKeyQVFPFVBPNCESQD-UHFFFAOYSA-N
XLogP1.16
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 51.16
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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Related Compounds

2-(6-Chloro-2-pyridinyl)-1-hydrazinecarboxamide
CID 324447
1-(6-Chloropyridin-2-yl)piperazine
CID 3024499
Piperazine, 1-(6-chloro-2-pyridinyl)-, monohydrochloride
CID 3024498
1,2,4-Triazin-3(2H)-one, tetrahydro-1-(2-pyridinyl)-
CID 10702459
2-(6-chloro-2-pyridinyl)-N-phenylhydrazinecarboxamide
CID 901020
1-(6-Chloro-pyridin-2-yl)-[1,2,4]triazinan-3-one
CID 10059051
1-(6-Bromo-pyridin-2-yl)-[1,2,4]triazinan-3-one
CID 10587216
1-(6-Fluoro-pyridin-2-yl)-5-methyl-[1,2,4]triazinan-3-one
CID 10632239
1-(6-Methyl-pyridin-2-yl)-[1,2,4]triazinan-3-one
CID 10679286
5-Methyl-1-(6-methyl-pyridin-2-yl)-[1,2,4]triazinan-3-one
CID 10726964
1-(6-Fluoropyridin-2-yl)-1,2,4-triazinan-3-one
CID 10845542
1-(6-Bromopyridin-2-yl)-5-methyl-1,2,4-triazinan-3-one
CID 10849702

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one (CID 10633035) is 1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one is CC1CN(c2cccc(Cl)n2)NC(=O)N1.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one?
The InChIKey is QVFPFVBPNCESQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c1-6-5-14(13-9(15)11-6)8-4-2-3-7(10)12-8/h2-4,6H,5H2,1H3,(H2,11,13,15).
What are the key properties of 1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one?
1-(6-chloro-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one has a molecular weight of 226.67 g/mol, XLogP of 1.16, 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)-5-methyl-1,2,4-triazinan-3-one is sourced from PubChem (CID 10633035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).