2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one

C7H12N3O+ — CID 20725320

IUPAC2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one
SMILESCCC(C)C(=O)[N+]1=CCN=N1
InChIInChI=1S/C7H12N3O/c1-3-6(2)7(11)10-5-4-8-9-10/h5-6H,3-4H2,1-2H3/q+1
InChIKeyQUWHHVCJGANASM-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.02
Rot. Bonds2

About 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one

2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one (PubChem CID 20725320) has the molecular formula C7H12N3O+ and a molecular weight of 154.19 g/mol. Its IUPAC name is 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one
PubChem CID20725320
Molecular FormulaC7H12N3O+
Molecular Weight154.19 g/mol
Exact Mass154.10
IUPAC Name2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one
SMILESCCC(C)C(=O)[N+]1=CCN=N1
InChIInChI=1S/C7H12N3O/c1-3-6(2)7(11)10-5-4-8-9-10/h5-6H,3-4H2,1-2H3/q+1
InChIKeyQUWHHVCJGANASM-UHFFFAOYSA-N
XLogP1.02
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.02
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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Related Compounds

N-ethylidene-2-methylbutanamide
CID 20716715
N-imino-2-methyl-4-methyliminobutanamide
CID 123488786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one?
The IUPAC name of 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one (CID 20725320) is 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one.
What is the SMILES notation for 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one?
The canonical SMILES for 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one is CCC(C)C(=O)[N+]1=CCN=N1.
What is the InChIKey of 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one?
The InChIKey is QUWHHVCJGANASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N3O/c1-3-6(2)7(11)10-5-4-8-9-10/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one?
2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one has a molecular weight of 154.19 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4H-triazol-1-ium-1-yl)butan-1-one is sourced from PubChem (CID 20725320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).