5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one

C7H11N4O2+ — CID 91612728

IUPAC5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one
SMILESC[N+]1(C2=NC(=O)N=N2)CCOCC1
InChIInChI=1S/C7H11N4O2/c1-11(2-4-13-5-3-11)6-8-7(12)10-9-6/h2-5H2,1H3/q+1
InChIKeyLDBMSVOUVKEAMT-UHFFFAOYSA-N
MW183.19 g/mol
LogP0.41
Rot. Bonds

About 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one

5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one (PubChem CID 91612728) has the molecular formula C7H11N4O2+ and a molecular weight of 183.19 g/mol. Its IUPAC name is 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one
PubChem CID91612728
Molecular FormulaC7H11N4O2+
Molecular Weight183.19 g/mol
Exact Mass183.09
IUPAC Name5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one
SMILESC[N+]1(C2=NC(=O)N=N2)CCOCC1
InChIInChI=1S/C7H11N4O2/c1-11(2-4-13-5-3-11)6-8-7(12)10-9-6/h2-5H2,1H3/q+1
InChIKeyLDBMSVOUVKEAMT-UHFFFAOYSA-N
XLogP0.41
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one (CID 91612728) is 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one is C[N+]1(C2=NC(=O)N=N2)CCOCC1.
What is the InChIKey of 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one?
The InChIKey is LDBMSVOUVKEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N4O2/c1-11(2-4-13-5-3-11)6-8-7(12)10-9-6/h2-5H2,1H3/q+1.
What are the key properties of 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one?
5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one has a molecular weight of 183.19 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylmorpholin-4-ium-4-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 91612728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).