1-n-Propyl-4-amino-1,2,4-triazolium bromide

C5H11BrN4 — CID 68408682

IUPAC1-propyl-1,2,4-triazol-4-ium-4-amine bromide
SMILESCCCN1C=[N+](C=N1)N.[Br-]
InChIInChI=1S/C5H11N4.BrH/c1-2-3-9-5-8(6)4-7-9;/h4-5H,2-3,6H2,1H3;1H/q+1;/p-1
InChIKeyCWYLEPGZZMZSDY-UHFFFAOYSA-M
MW207.07 g/mol
LogP—
Rot. Bonds2

About 1-n-Propyl-4-amino-1,2,4-triazolium bromide

1-n-Propyl-4-amino-1,2,4-triazolium bromide (PubChem CID 68408682) has the molecular formula C5H11BrN4 and a molecular weight of 207.07 g/mol. Its IUPAC name is 1-propyl-1,2,4-triazol-4-ium-4-amine bromide.

Molecular Properties

Compound Name1-n-Propyl-4-amino-1,2,4-triazolium bromide
PubChem CID68408682
Molecular FormulaC5H11BrN4
Molecular Weight207.07 g/mol
Exact Mass206.02
IUPAC Name1-propyl-1,2,4-triazol-4-ium-4-amine bromide
SMILESCCCN1C=[N+](C=N1)N.[Br-]
InChIInChI=1S/C5H11N4.BrH/c1-2-3-9-5-8(6)4-7-9;/h4-5H,2-3,6H2,1H3;1H/q+1;/p-1
InChIKeyCWYLEPGZZMZSDY-UHFFFAOYSA-M
XLogP—
TPSA47.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity85

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
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 1-n-Propyl-4-amino-1,2,4-triazolium bromide?
The IUPAC name of 1-n-Propyl-4-amino-1,2,4-triazolium bromide (CID 68408682) is 1-propyl-1,2,4-triazol-4-ium-4-amine bromide.
What is the SMILES notation for 1-n-Propyl-4-amino-1,2,4-triazolium bromide?
The canonical SMILES for 1-n-Propyl-4-amino-1,2,4-triazolium bromide is CCCN1C=[N+](C=N1)N.[Br-].
What is the InChIKey of 1-n-Propyl-4-amino-1,2,4-triazolium bromide?
The InChIKey is CWYLEPGZZMZSDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11N4.BrH/c1-2-3-9-5-8(6)4-7-9;/h4-5H,2-3,6H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-n-Propyl-4-amino-1,2,4-triazolium bromide?
1-n-Propyl-4-amino-1,2,4-triazolium bromide has a molecular weight of 207.07 g/mol, XLogP of not available, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-n-Propyl-4-amino-1,2,4-triazolium bromide is sourced from PubChem (CID 68408682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).