1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine

C4H8BrN4+ — CID 139127713

IUPAC1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine
SMILESN[n+]1cnn(CCBr)c1
InChIInChI=1S/C4H8BrN4/c5-1-2-9-4-8(6)3-7-9/h3-4H,1-2,6H2/q+1
InChIKeyUSSYFGPHCFOSRD-UHFFFAOYSA-N
MW192.04 g/mol
LogP-0.72
Rot. Bonds2

About 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine

1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine (PubChem CID 139127713) has the molecular formula C4H8BrN4+ and a molecular weight of 192.04 g/mol. Its IUPAC name is 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine.

Molecular Properties

Compound Name1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine
PubChem CID139127713
Molecular FormulaC4H8BrN4+
Molecular Weight192.04 g/mol
Exact Mass190.99
IUPAC Name1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine
SMILESN[n+]1cnn(CCBr)c1
InChIInChI=1S/C4H8BrN4/c5-1-2-9-4-8(6)3-7-9/h3-4H,1-2,6H2/q+1
InChIKeyUSSYFGPHCFOSRD-UHFFFAOYSA-N
XLogP-0.72
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.04
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine (CID 139127713) is 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine is N[n+]1cnn(CCBr)c1.
What is the InChIKey of 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine?
The InChIKey is USSYFGPHCFOSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrN4/c5-1-2-9-4-8(6)3-7-9/h3-4H,1-2,6H2/q+1.
What are the key properties of 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine?
1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine has a molecular weight of 192.04 g/mol, XLogP of -0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 139127713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).