1-phenyl-1H-1,2,4-triazol-1-ium bromide

C8H8BrN3 — CID 139243489

IUPAC1-phenyl-1H-1,2,4-triazol-1-ium bromide
SMILESC1=NC=N[NH+]1c1ccccc1.[Br-]
InChIInChI=1S/C8H7N3.BrH/c1-2-4-8(5-3-1)11-7-9-6-10-11;/h1-7H;1H
InChIKeyQARALFIUYDBACD-UHFFFAOYSA-N
MW226.08 g/mol
LogP-2.81
Rot. Bonds1

About 1-phenyl-1H-1,2,4-triazol-1-ium bromide

1-phenyl-1H-1,2,4-triazol-1-ium bromide (PubChem CID 139243489) has the molecular formula C8H8BrN3 and a molecular weight of 226.08 g/mol. Its IUPAC name is 1-phenyl-1H-1,2,4-triazol-1-ium bromide.

Molecular Properties

Compound Name1-phenyl-1H-1,2,4-triazol-1-ium bromide
PubChem CID139243489
Molecular FormulaC8H8BrN3
Molecular Weight226.08 g/mol
Exact Mass224.99
IUPAC Name1-phenyl-1H-1,2,4-triazol-1-ium bromide
SMILESC1=NC=N[NH+]1c1ccccc1.[Br-]
InChIInChI=1S/C8H7N3.BrH/c1-2-4-8(5-3-1)11-7-9-6-10-11;/h1-7H;1H
InChIKeyQARALFIUYDBACD-UHFFFAOYSA-N
XLogP-2.81
TPSA29.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1H-1,2,4-triazol-1-ium bromide?
The IUPAC name of 1-phenyl-1H-1,2,4-triazol-1-ium bromide (CID 139243489) is 1-phenyl-1H-1,2,4-triazol-1-ium bromide.
What is the SMILES notation for 1-phenyl-1H-1,2,4-triazol-1-ium bromide?
The canonical SMILES for 1-phenyl-1H-1,2,4-triazol-1-ium bromide is C1=NC=N[NH+]1c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-1H-1,2,4-triazol-1-ium bromide?
The InChIKey is QARALFIUYDBACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.BrH/c1-2-4-8(5-3-1)11-7-9-6-10-11;/h1-7H;1H.
What are the key properties of 1-phenyl-1H-1,2,4-triazol-1-ium bromide?
1-phenyl-1H-1,2,4-triazol-1-ium bromide has a molecular weight of 226.08 g/mol, XLogP of -2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1H-1,2,4-triazol-1-ium bromide is sourced from PubChem (CID 139243489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).