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

C8H9BrN4O — CID 10587216

IUPAC1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one
SMILESO=C1NCCN(c2cccc(Br)n2)N1
InChIInChI=1S/C8H9BrN4O/c9-6-2-1-3-7(11-6)13-5-4-10-8(14)12-13/h1-3H,4-5H2,(H2,10,12,14)
InChIKeyGRQXIWVBEWUYTH-UHFFFAOYSA-N
MW257.09 g/mol
LogP0.88
Rot. Bonds1

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

1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one (PubChem CID 10587216) has the molecular formula C8H9BrN4O and a molecular weight of 257.09 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one
PubChem CID10587216
Molecular FormulaC8H9BrN4O
Molecular Weight257.09 g/mol
Exact Mass256.00
IUPAC Name1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one
SMILESO=C1NCCN(c2cccc(Br)n2)N1
InChIInChI=1S/C8H9BrN4O/c9-6-2-1-3-7(11-6)13-5-4-10-8(14)12-13/h1-3H,4-5H2,(H2,10,12,14)
InChIKeyGRQXIWVBEWUYTH-UHFFFAOYSA-N
XLogP0.88
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 50.88
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

1,2,4-Triazin-3(2H)-one, tetrahydro-1-(2-pyridinyl)-
CID 10702459
1-(6-Chloro-pyridin-2-yl)-[1,2,4]triazinan-3-one
CID 10059051
1-(6-Fluoro-pyridin-2-yl)-5-methyl-[1,2,4]triazinan-3-one
CID 10632239
1-(6-Chloro-pyridin-2-yl)-5-methyl-[1,2,4]triazinan-3-one
CID 10633035
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
2-[4-[4-(6-Bromo-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione
CID 76155197
3-[2-[(5-Bromo-2-pyridinyl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136232037
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one
CID 139510670
1-(6-Bromopyridin-2-yl)piperazine
CID 16763182

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one (CID 10587216) is 1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one is O=C1NCCN(c2cccc(Br)n2)N1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one?
The InChIKey is GRQXIWVBEWUYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O/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-bromo-2-pyridinyl)-1,2,4-triazinan-3-one?
1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one has a molecular weight of 257.09 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-1,2,4-triazinan-3-one is sourced from PubChem (CID 10587216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).