1-methoxy-1,3,5-triazin-1-ium

C4H6N3O+ — CID 18724765

IUPAC1-methoxy-1,3,5-triazin-1-ium
SMILESCO[n+]1cncnc1
InChIInChI=1S/C4H6N3O/c1-8-7-3-5-2-6-4-7/h2-4H,1H3/q+1
InChIKeyCDOYASOOJIDFNK-UHFFFAOYSA-N
MW112.11 g/mol
LogP-1.18
Rot. Bonds1

About 1-methoxy-1,3,5-triazin-1-ium

1-methoxy-1,3,5-triazin-1-ium (PubChem CID 18724765) has the molecular formula C4H6N3O+ and a molecular weight of 112.11 g/mol. Its IUPAC name is 1-methoxy-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name1-methoxy-1,3,5-triazin-1-ium
PubChem CID18724765
Molecular FormulaC4H6N3O+
Molecular Weight112.11 g/mol
Exact Mass112.05
IUPAC Name1-methoxy-1,3,5-triazin-1-ium
SMILESCO[n+]1cncnc1
InChIInChI=1S/C4H6N3O/c1-8-7-3-5-2-6-4-7/h2-4H,1H3/q+1
InChIKeyCDOYASOOJIDFNK-UHFFFAOYSA-N
XLogP-1.18
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.11
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-1,3,5-triazin-1-ium?
The IUPAC name of 1-methoxy-1,3,5-triazin-1-ium (CID 18724765) is 1-methoxy-1,3,5-triazin-1-ium.
What is the SMILES notation for 1-methoxy-1,3,5-triazin-1-ium?
The canonical SMILES for 1-methoxy-1,3,5-triazin-1-ium is CO[n+]1cncnc1.
What is the InChIKey of 1-methoxy-1,3,5-triazin-1-ium?
The InChIKey is CDOYASOOJIDFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N3O/c1-8-7-3-5-2-6-4-7/h2-4H,1H3/q+1.
What are the key properties of 1-methoxy-1,3,5-triazin-1-ium?
1-methoxy-1,3,5-triazin-1-ium has a molecular weight of 112.11 g/mol, XLogP of -1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1,3,5-triazin-1-ium is sourced from PubChem (CID 18724765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).