2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate

C11H16N6O — CID 171118056

IUPAC2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate
SMILESCCn1c[n+]2c([O-])nc(N3CCCCC3)nc2n1
InChIInChI=1S/C11H16N6O/c1-2-16-8-17-10(14-16)12-9(13-11(17)18)15-6-4-3-5-7-15/h8H,2-7H2,1H3
InChIKeyVYUXDOBXWIUTQJ-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.50
Rot. Bonds2

About 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate

2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate (PubChem CID 171118056) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate.

Molecular Properties

Compound Name2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate
PubChem CID171118056
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate
SMILESCCn1c[n+]2c([O-])nc(N3CCCCC3)nc2n1
InChIInChI=1S/C11H16N6O/c1-2-16-8-17-10(14-16)12-9(13-11(17)18)15-6-4-3-5-7-15/h8H,2-7H2,1H3
InChIKeyVYUXDOBXWIUTQJ-UHFFFAOYSA-N
XLogP-0.50
TPSA74.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate with MolForge

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Related Compounds

6-Piperidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
CID 127043770
7-Ethoxy-5-(piperidin-1-yl)[1,2,4]triazolo[1,5-a][1,3,5]-triazine
CID 171118053
2-Ethyl-3-methyl-7-(piperidin-1-yl)[1,2,4]triazolo[4,3-a]-[1,3,5]triazin-2-ium-5-olate
CID 171118073
4-[(1-Methyl-1,2,4-triazol-3-yl)oxy]-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 106598803

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate?
The IUPAC name of 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate (CID 171118056) is 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate.
What is the SMILES notation for 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate?
The canonical SMILES for 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate is CCn1c[n+]2c([O-])nc(N3CCCCC3)nc2n1.
What is the InChIKey of 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate?
The InChIKey is VYUXDOBXWIUTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-2-16-8-17-10(14-16)12-9(13-11(17)18)15-6-4-3-5-7-15/h8H,2-7H2,1H3.
What are the key properties of 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate?
2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate has a molecular weight of 248.29 g/mol, XLogP of -0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate is sourced from PubChem (CID 171118056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).