2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide

C4H9BrN4O — CID 67001197

IUPAC2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide
SMILESN[n+]1cnn(CCO)c1.[Br-]
InChIInChI=1S/C4H9N4O.BrH/c5-7-3-6-8(4-7)1-2-9;/h3-4,9H,1-2,5H2;1H/q+1;/p-1
InChIKeyBZJKJTHHIREIAI-UHFFFAOYSA-M
MW209.05 g/mol
LogP-5.12
Rot. Bonds2

About 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide

2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide (PubChem CID 67001197) has the molecular formula C4H9BrN4O and a molecular weight of 209.05 g/mol. Its IUPAC name is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide.

Molecular Properties

Compound Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide
PubChem CID67001197
Molecular FormulaC4H9BrN4O
Molecular Weight209.05 g/mol
Exact Mass208.00
IUPAC Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide
SMILESN[n+]1cnn(CCO)c1.[Br-]
InChIInChI=1S/C4H9N4O.BrH/c5-7-3-6-8(4-7)1-2-9;/h3-4,9H,1-2,5H2;1H/q+1;/p-1
InChIKeyBZJKJTHHIREIAI-UHFFFAOYSA-M
XLogP-5.12
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 5-5.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide?
The IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide (CID 67001197) is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide.
What is the SMILES notation for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide?
The canonical SMILES for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide is N[n+]1cnn(CCO)c1.[Br-].
What is the InChIKey of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide?
The InChIKey is BZJKJTHHIREIAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9N4O.BrH/c5-7-3-6-8(4-7)1-2-9;/h3-4,9H,1-2,5H2;1H/q+1;/p-1.
What are the key properties of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide?
2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide has a molecular weight of 209.05 g/mol, XLogP of -5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol bromide is sourced from PubChem (CID 67001197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).