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

C8H15BrN4O — CID 2852005

IUPAC1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide
SMILESCC(C)(C)C(=O)Cn1c[n+](N)cn1.[Br-]
InChIInChI=1S/C8H15N4O.BrH/c1-8(2,3)7(13)4-12-6-11(9)5-10-12;/h5-6H,4,9H2,1-3H3;1H/q+1;/p-1
InChIKeyPPDPFMTULWGXLL-UHFFFAOYSA-M
MW263.14 g/mol
LogP-3.50
Rot. Bonds2

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

1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide (PubChem CID 2852005) has the molecular formula C8H15BrN4O and a molecular weight of 263.14 g/mol. Its IUPAC name is 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide.

Molecular Properties

Compound Name1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide
PubChem CID2852005
Molecular FormulaC8H15BrN4O
Molecular Weight263.14 g/mol
Exact Mass262.04
IUPAC Name1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide
SMILESCC(C)(C)C(=O)Cn1c[n+](N)cn1.[Br-]
InChIInChI=1S/C8H15N4O.BrH/c1-8(2,3)7(13)4-12-6-11(9)5-10-12;/h5-6H,4,9H2,1-3H3;1H/q+1;/p-1
InChIKeyPPDPFMTULWGXLL-UHFFFAOYSA-M
XLogP-3.50
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 5-3.50
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 bromide?
The IUPAC name of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide (CID 2852005) is 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide.
What is the SMILES notation for 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The canonical SMILES for 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide is CC(C)(C)C(=O)Cn1c[n+](N)cn1.[Br-].
What is the InChIKey of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The InChIKey is PPDPFMTULWGXLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N4O.BrH/c1-8(2,3)7(13)4-12-6-11(9)5-10-12;/h5-6H,4,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
1-(4-amino-1,2,4-triazol-4-ium-1-yl)-3,3-dimethylbutan-2-one bromide has a molecular weight of 263.14 g/mol, XLogP of -3.50, 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 bromide is sourced from PubChem (CID 2852005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).