1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide

C4H8BrN7 — CID 129735322

IUPAC1-(2-azidoethyl)-1,2,4-triazol-4-ium-4-amine bromide
SMILESC1=NN(C=[N+]1N)CCN=[N+]=[N-].[Br-]
InChIInChI=1S/C4H8N7.BrH/c5-9-7-1-2-11-4-10(6)3-8-11;/h3-4H,1-2,6H2;1H/q+1;/p-1
InChIKeyMAGPBZBACQNXGS-UHFFFAOYSA-M
MW234.06 g/mol
LogP—
Rot. Bonds3

About 1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide

1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide (PubChem CID 129735322) has the molecular formula C4H8BrN7 and a molecular weight of 234.06 g/mol. Its IUPAC name is 1-(2-azidoethyl)-1,2,4-triazol-4-ium-4-amine bromide.

Molecular Properties

Compound Name1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide
PubChem CID129735322
Molecular FormulaC4H8BrN7
Molecular Weight234.06 g/mol
Exact Mass233.00
IUPAC Name1-(2-azidoethyl)-1,2,4-triazol-4-ium-4-amine bromide
SMILESC1=NN(C=[N+]1N)CCN=[N+]=[N-].[Br-]
InChIInChI=1S/C4H8N7.BrH/c5-9-7-1-2-11-4-10(6)3-8-11;/h3-4H,1-2,6H2;1H/q+1;/p-1
InChIKeyMAGPBZBACQNXGS-UHFFFAOYSA-M
XLogP—
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity162

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide?
The IUPAC name of 1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide (CID 129735322) is 1-(2-azidoethyl)-1,2,4-triazol-4-ium-4-amine bromide.
What is the SMILES notation for 1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide?
The canonical SMILES for 1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide is C1=NN(C=[N+]1N)CCN=[N+]=[N-].[Br-].
What is the InChIKey of 1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide?
The InChIKey is MAGPBZBACQNXGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8N7.BrH/c5-9-7-1-2-11-4-10(6)3-8-11;/h3-4H,1-2,6H2;1H/q+1;/p-1.
What are the key properties of 1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide?
1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide has a molecular weight of 234.06 g/mol, XLogP of not available, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-Azidoethyl)-4-amino-1,2,4-triazolium bromide is sourced from PubChem (CID 129735322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).