3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium

C16H20N8O — CID 59541364

IUPAC3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium
SMILES[O-][n+]1nn(CCCN2CCN(c3ccccn3)CC2)c2cncnc21
InChIInChI=1S/C16H20N8O/c25-24-16-14(12-17-13-19-16)23(20-24)7-3-6-21-8-10-22(11-9-21)15-4-1-2-5-18-15/h1-2,4-5,12-13H,3,6-11H2
InChIKeyDJMMBWAPEFFWEF-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.07
Rot. Bonds5

About 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium

3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium (PubChem CID 59541364) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium.

Molecular Properties

Compound Name3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium
PubChem CID59541364
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium
SMILES[O-][n+]1nn(CCCN2CCN(c3ccccn3)CC2)c2cncnc21
InChIInChI=1S/C16H20N8O/c25-24-16-14(12-17-13-19-16)23(20-24)7-3-6-21-8-10-22(11-9-21)15-4-1-2-5-18-15/h1-2,4-5,12-13H,3,6-11H2
InChIKeyDJMMBWAPEFFWEF-UHFFFAOYSA-N
XLogP0.07
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione
CID 70837407
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
5-bromo-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 66341717
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
N-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-amine
CID 62569653
5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride
CID 21276129
1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane
CID 75506679

Frequently Asked Questions

What is the IUPAC name of 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium?
The IUPAC name of 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium (CID 59541364) is 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium.
What is the SMILES notation for 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium?
The canonical SMILES for 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium is [O-][n+]1nn(CCCN2CCN(c3ccccn3)CC2)c2cncnc21.
What is the InChIKey of 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium?
The InChIKey is DJMMBWAPEFFWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O/c25-24-16-14(12-17-13-19-16)23(20-24)7-3-6-21-8-10-22(11-9-21)15-4-1-2-5-18-15/h1-2,4-5,12-13H,3,6-11H2.
What are the key properties of 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium?
3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium has a molecular weight of 340.39 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium is sourced from PubChem (CID 59541364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).