3-ethyltriazol-3-ium-1-amine bromide

C4H9BrN4 — CID 11275549

IUPAC3-ethyltriazol-3-ium-1-amine bromide
SMILESCC[n+]1ccn(N)n1.[Br-]
InChIInChI=1S/C4H9N4.BrH/c1-2-7-3-4-8(5)6-7;/h3-4H,2H2,1H3,(H2,5,6);1H/q+1;/p-1
InChIKeyLJDVSJOBZOYYDF-UHFFFAOYSA-M
MW193.05 g/mol
LogP-4.09
Rot. Bonds1

About 3-ethyltriazol-3-ium-1-amine bromide

3-ethyltriazol-3-ium-1-amine bromide (PubChem CID 11275549) has the molecular formula C4H9BrN4 and a molecular weight of 193.05 g/mol. Its IUPAC name is 3-ethyltriazol-3-ium-1-amine bromide.

Molecular Properties

Compound Name3-ethyltriazol-3-ium-1-amine bromide
PubChem CID11275549
Molecular FormulaC4H9BrN4
Molecular Weight193.05 g/mol
Exact Mass192.00
IUPAC Name3-ethyltriazol-3-ium-1-amine bromide
SMILESCC[n+]1ccn(N)n1.[Br-]
InChIInChI=1S/C4H9N4.BrH/c1-2-7-3-4-8(5)6-7;/h3-4H,2H2,1H3,(H2,5,6);1H/q+1;/p-1
InChIKeyLJDVSJOBZOYYDF-UHFFFAOYSA-M
XLogP-4.09
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.05
LogP ≤ 5-4.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethyltriazol-3-ium-1-amine bromide?
The IUPAC name of 3-ethyltriazol-3-ium-1-amine bromide (CID 11275549) is 3-ethyltriazol-3-ium-1-amine bromide.
What is the SMILES notation for 3-ethyltriazol-3-ium-1-amine bromide?
The canonical SMILES for 3-ethyltriazol-3-ium-1-amine bromide is CC[n+]1ccn(N)n1.[Br-].
What is the InChIKey of 3-ethyltriazol-3-ium-1-amine bromide?
The InChIKey is LJDVSJOBZOYYDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9N4.BrH/c1-2-7-3-4-8(5)6-7;/h3-4H,2H2,1H3,(H2,5,6);1H/q+1;/p-1.
What are the key properties of 3-ethyltriazol-3-ium-1-amine bromide?
3-ethyltriazol-3-ium-1-amine bromide has a molecular weight of 193.05 g/mol, XLogP of -4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyltriazol-3-ium-1-amine bromide is sourced from PubChem (CID 11275549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).