2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one

C7H14N3O+ — CID 58975915

IUPAC2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one
SMILESCCN1N=C(C)[N+](C)(C)C1=O
InChIInChI=1S/C7H14N3O/c1-5-9-7(11)10(3,4)6(2)8-9/h5H2,1-4H3/q+1
InChIKeyIPJNCYGLORGCBA-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.85
Rot. Bonds1

About 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one

2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one (PubChem CID 58975915) has the molecular formula C7H14N3O+ and a molecular weight of 156.21 g/mol. Its IUPAC name is 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one.

Molecular Properties

Compound Name2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one
PubChem CID58975915
Molecular FormulaC7H14N3O+
Molecular Weight156.21 g/mol
Exact Mass156.11
IUPAC Name2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one
SMILESCCN1N=C(C)[N+](C)(C)C1=O
InChIInChI=1S/C7H14N3O/c1-5-9-7(11)10(3,4)6(2)8-9/h5H2,1-4H3/q+1
InChIKeyIPJNCYGLORGCBA-UHFFFAOYSA-N
XLogP0.85
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one 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 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one?
The IUPAC name of 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one (CID 58975915) is 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one.
What is the SMILES notation for 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one?
The canonical SMILES for 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one is CCN1N=C(C)[N+](C)(C)C1=O.
What is the InChIKey of 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one?
The InChIKey is IPJNCYGLORGCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N3O/c1-5-9-7(11)10(3,4)6(2)8-9/h5H2,1-4H3/q+1.
What are the key properties of 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one?
2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one has a molecular weight of 156.21 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one is sourced from PubChem (CID 58975915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).