3-butyltriazol-3-ium-1-amine bromide

C6H13BrN4 — CID 11298990

IUPAC3-butyltriazol-3-ium-1-amine bromide
SMILESCCCC[n+]1ccn(N)n1.[Br-]
InChIInChI=1S/C6H13N4.BrH/c1-2-3-4-9-5-6-10(7)8-9;/h5-6H,2-4H2,1H3,(H2,7,8);1H/q+1;/p-1
InChIKeyCGNIVEMWJVGGLD-UHFFFAOYSA-M
MW221.10 g/mol
LogP-3.31
Rot. Bonds3

About 3-butyltriazol-3-ium-1-amine bromide

3-butyltriazol-3-ium-1-amine bromide (PubChem CID 11298990) has the molecular formula C6H13BrN4 and a molecular weight of 221.10 g/mol. Its IUPAC name is 3-butyltriazol-3-ium-1-amine bromide.

Molecular Properties

Compound Name3-butyltriazol-3-ium-1-amine bromide
PubChem CID11298990
Molecular FormulaC6H13BrN4
Molecular Weight221.10 g/mol
Exact Mass220.03
IUPAC Name3-butyltriazol-3-ium-1-amine bromide
SMILESCCCC[n+]1ccn(N)n1.[Br-]
InChIInChI=1S/C6H13N4.BrH/c1-2-3-4-9-5-6-10(7)8-9;/h5-6H,2-4H2,1H3,(H2,7,8);1H/q+1;/p-1
InChIKeyCGNIVEMWJVGGLD-UHFFFAOYSA-M
XLogP-3.31
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 5-3.31
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-butyltriazol-3-ium-1-amine bromide?
The IUPAC name of 3-butyltriazol-3-ium-1-amine bromide (CID 11298990) is 3-butyltriazol-3-ium-1-amine bromide.
What is the SMILES notation for 3-butyltriazol-3-ium-1-amine bromide?
The canonical SMILES for 3-butyltriazol-3-ium-1-amine bromide is CCCC[n+]1ccn(N)n1.[Br-].
What is the InChIKey of 3-butyltriazol-3-ium-1-amine bromide?
The InChIKey is CGNIVEMWJVGGLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13N4.BrH/c1-2-3-4-9-5-6-10(7)8-9;/h5-6H,2-4H2,1H3,(H2,7,8);1H/q+1;/p-1.
What are the key properties of 3-butyltriazol-3-ium-1-amine bromide?
3-butyltriazol-3-ium-1-amine bromide has a molecular weight of 221.10 g/mol, XLogP of -3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyltriazol-3-ium-1-amine bromide is sourced from PubChem (CID 11298990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).