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

C12H18N6O — CID 171118073

IUPAC2-ethyl-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate
SMILESCCn1nc2nc(N3CCCCC3)nc([O-])[n+]2c1C
InChIInChI=1S/C12H18N6O/c1-3-17-9(2)18-11(15-17)13-10(14-12(18)19)16-7-5-4-6-8-16/h3-8H2,1-2H3
InChIKeyNHZSXYWXXQBIAJ-UHFFFAOYSA-N
MW262.32 g/mol
LogP-0.20
Rot. Bonds2

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

2-ethyl-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate (PubChem CID 171118073) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-ethyl-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate.

Molecular Properties

Compound Name2-ethyl-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate
PubChem CID171118073
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name2-ethyl-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate
SMILESCCn1nc2nc(N3CCCCC3)nc([O-])[n+]2c1C
InChIInChI=1S/C12H18N6O/c1-3-17-9(2)18-11(15-17)13-10(14-12(18)19)16-7-5-4-6-8-16/h3-8H2,1-2H3
InChIKeyNHZSXYWXXQBIAJ-UHFFFAOYSA-N
XLogP-0.20
TPSA74.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-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-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate (CID 171118073) is 2-ethyl-3-methyl-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-3-methyl-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-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate is CCn1nc2nc(N3CCCCC3)nc([O-])[n+]2c1C.
What is the InChIKey of 2-ethyl-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate?
The InChIKey is NHZSXYWXXQBIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-3-17-9(2)18-11(15-17)13-10(14-12(18)19)16-7-5-4-6-8-16/h3-8H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate?
2-ethyl-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate has a molecular weight of 262.32 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-olate is sourced from PubChem (CID 171118073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).