1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one

C8H15N4O+ — CID 649817

IUPAC1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1c[n+](N)cn1
InChIInChI=1S/C8H15N4O/c1-8(2,3)7(13)4-12-6-11(9)5-10-12/h5-6H,4,9H2,1-3H3/q+1
InChIKeyZRCDJBULSSJIKK-UHFFFAOYSA-N
MW183.23 g/mol
LogP-0.50
Rot. Bonds2

About 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one

1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 649817) has the molecular formula C8H15N4O+ and a molecular weight of 183.23 g/mol. Its IUPAC name is 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one
PubChem CID649817
Molecular FormulaC8H15N4O+
Molecular Weight183.23 g/mol
Exact Mass183.12
IUPAC Name1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1c[n+](N)cn1
InChIInChI=1S/C8H15N4O/c1-8(2,3)7(13)4-12-6-11(9)5-10-12/h5-6H,4,9H2,1-3H3/q+1
InChIKeyZRCDJBULSSJIKK-UHFFFAOYSA-N
XLogP-0.50
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
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-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one (CID 649817) is 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cn1c[n+](N)cn1.
What is the InChIKey of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is ZRCDJBULSSJIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N4O/c1-8(2,3)7(13)4-12-6-11(9)5-10-12/h5-6H,4,9H2,1-3H3/q+1.
What are the key properties of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one?
1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 183.23 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 649817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).