4-chloro-1-oxido-1,3,5-triazin-1-ium

C3H2ClN3O — CID 54079427

IUPAC4-chloro-1-oxido-1,3,5-triazin-1-ium
SMILES[O-][n+]1cnc(Cl)nc1
InChIInChI=1S/C3H2ClN3O/c4-3-5-1-7(8)2-6-3/h1-2H
InChIKeyMMAJACBYEQQXPW-UHFFFAOYSA-N
MW131.52 g/mol
LogP-0.24
Rot. Bonds

About 4-chloro-1-oxido-1,3,5-triazin-1-ium

4-chloro-1-oxido-1,3,5-triazin-1-ium (PubChem CID 54079427) has the molecular formula C3H2ClN3O and a molecular weight of 131.52 g/mol. Its IUPAC name is 4-chloro-1-oxido-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name4-chloro-1-oxido-1,3,5-triazin-1-ium
PubChem CID54079427
Molecular FormulaC3H2ClN3O
Molecular Weight131.52 g/mol
Exact Mass130.99
IUPAC Name4-chloro-1-oxido-1,3,5-triazin-1-ium
SMILES[O-][n+]1cnc(Cl)nc1
InChIInChI=1S/C3H2ClN3O/c4-3-5-1-7(8)2-6-3/h1-2H
InChIKeyMMAJACBYEQQXPW-UHFFFAOYSA-N
XLogP-0.24
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.52
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-1-oxido-1,3,5-triazin-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-oxido-1,3,5-triazin-1-ium?
The IUPAC name of 4-chloro-1-oxido-1,3,5-triazin-1-ium (CID 54079427) is 4-chloro-1-oxido-1,3,5-triazin-1-ium.
What is the SMILES notation for 4-chloro-1-oxido-1,3,5-triazin-1-ium?
The canonical SMILES for 4-chloro-1-oxido-1,3,5-triazin-1-ium is [O-][n+]1cnc(Cl)nc1.
What is the InChIKey of 4-chloro-1-oxido-1,3,5-triazin-1-ium?
The InChIKey is MMAJACBYEQQXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClN3O/c4-3-5-1-7(8)2-6-3/h1-2H.
What are the key properties of 4-chloro-1-oxido-1,3,5-triazin-1-ium?
4-chloro-1-oxido-1,3,5-triazin-1-ium has a molecular weight of 131.52 g/mol, XLogP of -0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-oxido-1,3,5-triazin-1-ium is sourced from PubChem (CID 54079427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).