1-methyl-1,3,5-triazin-1-ium acetate

C6H9N3O2 — CID 22998712

IUPAC1-methyl-1,3,5-triazin-1-ium acetate
SMILESCC(=O)[O-].C[n+]1cncnc1
InChIInChI=1S/C4H6N3.C2H4O2/c1-7-3-5-2-6-4-7;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyVHWHKRHLMJRJCX-UHFFFAOYSA-M
MW155.16 g/mol
LogP-1.94
Rot. Bonds

About 1-methyl-1,3,5-triazin-1-ium acetate

1-methyl-1,3,5-triazin-1-ium acetate (PubChem CID 22998712) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 1-methyl-1,3,5-triazin-1-ium acetate.

Molecular Properties

Compound Name1-methyl-1,3,5-triazin-1-ium acetate
PubChem CID22998712
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name1-methyl-1,3,5-triazin-1-ium acetate
SMILESCC(=O)[O-].C[n+]1cncnc1
InChIInChI=1S/C4H6N3.C2H4O2/c1-7-3-5-2-6-4-7;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyVHWHKRHLMJRJCX-UHFFFAOYSA-M
XLogP-1.94
TPSA69.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methyl-1,3,5-triazin-1-ium acetate?
The IUPAC name of 1-methyl-1,3,5-triazin-1-ium acetate (CID 22998712) is 1-methyl-1,3,5-triazin-1-ium acetate.
What is the SMILES notation for 1-methyl-1,3,5-triazin-1-ium acetate?
The canonical SMILES for 1-methyl-1,3,5-triazin-1-ium acetate is CC(=O)[O-].C[n+]1cncnc1.
What is the InChIKey of 1-methyl-1,3,5-triazin-1-ium acetate?
The InChIKey is VHWHKRHLMJRJCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6N3.C2H4O2/c1-7-3-5-2-6-4-7;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-methyl-1,3,5-triazin-1-ium acetate?
1-methyl-1,3,5-triazin-1-ium acetate has a molecular weight of 155.16 g/mol, XLogP of -1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3,5-triazin-1-ium acetate is sourced from PubChem (CID 22998712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).