2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one

C12H19N6O+ — CID 171118074

IUPAC2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one
SMILESCC[n+]1nc2nc(N3CCCCC3)[nH]c(=O)n2c1C
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/p+1
InChIKeyNHZSXYWXXQBIAJ-UHFFFAOYSA-O
MW263.32 g/mol
LogP0.02
Rot. Bonds2

About 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one

2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one (PubChem CID 171118074) has the molecular formula C12H19N6O+ and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one.

Molecular Properties

Compound Name2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one
PubChem CID171118074
Molecular FormulaC12H19N6O+
Molecular Weight263.32 g/mol
Exact Mass263.16
IUPAC Name2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one
SMILESCC[n+]1nc2nc(N3CCCCC3)[nH]c(=O)n2c1C
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/p+1
InChIKeyNHZSXYWXXQBIAJ-UHFFFAOYSA-O
XLogP0.02
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 45236235
3-(dimethylamino)-N-(1,5-dimethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 46997513
4-(diethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 72153018
N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide
CID 46987979
2-Methyl-5-(piperidin-1-yl)[1,2,4]triazolo[1,5-a][1,3,5]-triazin-7(3h)-one
CID 171118036
N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide
CID 46987521
1,1-Dimethyl-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)urea
CID 118882749
4-(3,5-Dimethyl-1,2,4-triazol-4-yl)piperidine-1-carboxamide
CID 175949386
N-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 46984465
4-amino-N-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 46988181
N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-piperidin-3-ylurea
CID 46990191
N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-10-azabicyclo[4.3.1]decane-10-carboxamide
CID 46994598

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one?
The IUPAC name of 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one (CID 171118074) is 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one.
What is the SMILES notation for 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one?
The canonical SMILES for 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one is CC[n+]1nc2nc(N3CCCCC3)[nH]c(=O)n2c1C.
What is the InChIKey of 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one?
The InChIKey is NHZSXYWXXQBIAJ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one?
2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one has a molecular weight of 263.32 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-7-piperidin-1-yl-6H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-2-ium-5-one is sourced from PubChem (CID 171118074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).