2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol

C6H11BrN4O2 — CID 103098445

IUPAC2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol
SMILESNc1nc(Br)n(CCOCCO)n1
InChIInChI=1S/C6H11BrN4O2/c7-5-9-6(8)10-11(5)1-3-13-4-2-12/h12H,1-4H2,(H2,8,10)
InChIKeyHTQUGTKCINEGQH-UHFFFAOYSA-N
MW251.08 g/mol
LogP-0.37
Rot. Bonds5

About 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol

2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol (PubChem CID 103098445) has the molecular formula C6H11BrN4O2 and a molecular weight of 251.08 g/mol. Its IUPAC name is 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol
PubChem CID103098445
Molecular FormulaC6H11BrN4O2
Molecular Weight251.08 g/mol
Exact Mass250.01
IUPAC Name2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol
SMILESNc1nc(Br)n(CCOCCO)n1
InChIInChI=1S/C6H11BrN4O2/c7-5-9-6(8)10-11(5)1-3-13-4-2-12/h12H,1-4H2,(H2,8,10)
InChIKeyHTQUGTKCINEGQH-UHFFFAOYSA-N
XLogP-0.37
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol?
The IUPAC name of 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol (CID 103098445) is 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol?
The canonical SMILES for 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol is Nc1nc(Br)n(CCOCCO)n1.
What is the InChIKey of 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol?
The InChIKey is HTQUGTKCINEGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN4O2/c7-5-9-6(8)10-11(5)1-3-13-4-2-12/h12H,1-4H2,(H2,8,10).
What are the key properties of 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol?
2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol has a molecular weight of 251.08 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol is sourced from PubChem (CID 103098445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).