3-propyltriazol-3-ium-1-amine bromide

C5H11BrN4 — CID 11390134

IUPAC3-propyltriazol-3-ium-1-amine bromide
SMILESCCC[n+]1ccn(N)n1.[Br-]
InChIInChI=1S/C5H11N4.BrH/c1-2-3-8-4-5-9(6)7-8;/h4-5H,2-3H2,1H3,(H2,6,7);1H/q+1;/p-1
InChIKeyCUQKEHQKXHOUHH-UHFFFAOYSA-M
MW207.07 g/mol
LogP-3.70
Rot. Bonds2

About 3-propyltriazol-3-ium-1-amine bromide

3-propyltriazol-3-ium-1-amine bromide (PubChem CID 11390134) has the molecular formula C5H11BrN4 and a molecular weight of 207.07 g/mol. Its IUPAC name is 3-propyltriazol-3-ium-1-amine bromide.

Molecular Properties

Compound Name3-propyltriazol-3-ium-1-amine bromide
PubChem CID11390134
Molecular FormulaC5H11BrN4
Molecular Weight207.07 g/mol
Exact Mass206.02
IUPAC Name3-propyltriazol-3-ium-1-amine bromide
SMILESCCC[n+]1ccn(N)n1.[Br-]
InChIInChI=1S/C5H11N4.BrH/c1-2-3-8-4-5-9(6)7-8;/h4-5H,2-3H2,1H3,(H2,6,7);1H/q+1;/p-1
InChIKeyCUQKEHQKXHOUHH-UHFFFAOYSA-M
XLogP-3.70
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 5-3.70
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-propyltriazol-3-ium-1-amine bromide?
The IUPAC name of 3-propyltriazol-3-ium-1-amine bromide (CID 11390134) is 3-propyltriazol-3-ium-1-amine bromide.
What is the SMILES notation for 3-propyltriazol-3-ium-1-amine bromide?
The canonical SMILES for 3-propyltriazol-3-ium-1-amine bromide is CCC[n+]1ccn(N)n1.[Br-].
What is the InChIKey of 3-propyltriazol-3-ium-1-amine bromide?
The InChIKey is CUQKEHQKXHOUHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11N4.BrH/c1-2-3-8-4-5-9(6)7-8;/h4-5H,2-3H2,1H3,(H2,6,7);1H/q+1;/p-1.
What are the key properties of 3-propyltriazol-3-ium-1-amine bromide?
3-propyltriazol-3-ium-1-amine bromide has a molecular weight of 207.07 g/mol, XLogP of -3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyltriazol-3-ium-1-amine bromide is sourced from PubChem (CID 11390134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).