2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride

C4H7BrClN3O — CID 119031805

IUPAC2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride
SMILESCl.OCCn1cnc(Br)n1
InChIInChI=1S/C4H6BrN3O.ClH/c5-4-6-3-8(7-4)1-2-9;/h3,9H,1-2H2;1H
InChIKeyXAQNTXDLWQCBDW-UHFFFAOYSA-N
MW228.48 g/mol
LogP0.45
Rot. Bonds2

About 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride

2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride (PubChem CID 119031805) has the molecular formula C4H7BrClN3O and a molecular weight of 228.48 g/mol. Its IUPAC name is 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride
PubChem CID119031805
Molecular FormulaC4H7BrClN3O
Molecular Weight228.48 g/mol
Exact Mass226.95
IUPAC Name2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride
SMILESCl.OCCn1cnc(Br)n1
InChIInChI=1S/C4H6BrN3O.ClH/c5-4-6-3-8(7-4)1-2-9;/h3,9H,1-2H2;1H
InChIKeyXAQNTXDLWQCBDW-UHFFFAOYSA-N
XLogP0.45
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.48
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride?
The IUPAC name of 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride (CID 119031805) is 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride.
What is the SMILES notation for 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride?
The canonical SMILES for 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride is Cl.OCCn1cnc(Br)n1.
What is the InChIKey of 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride?
The InChIKey is XAQNTXDLWQCBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3O.ClH/c5-4-6-3-8(7-4)1-2-9;/h3,9H,1-2H2;1H.
What are the key properties of 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride?
2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride has a molecular weight of 228.48 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,2,4-triazol-1-yl)ethanol;hydrochloride is sourced from PubChem (CID 119031805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).