2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate

C6H8BrN3O3 — CID 156847503

IUPAC2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
SMILESCC(=O)OCCn1c(Br)n[nH]c1=O
InChIInChI=1S/C6H8BrN3O3/c1-4(11)13-3-2-10-5(7)8-9-6(10)12/h2-3H2,1H3,(H,9,12)
InChIKeyCDRXDEVSLOZJHE-UHFFFAOYSA-N
MW250.05 g/mol
LogP-0.10
Rot. Bonds3

About 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate

2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate (PubChem CID 156847503) has the molecular formula C6H8BrN3O3 and a molecular weight of 250.05 g/mol. Its IUPAC name is 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
PubChem CID156847503
Molecular FormulaC6H8BrN3O3
Molecular Weight250.05 g/mol
Exact Mass248.97
IUPAC Name2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
SMILESCC(=O)OCCn1c(Br)n[nH]c1=O
InChIInChI=1S/C6H8BrN3O3/c1-4(11)13-3-2-10-5(7)8-9-6(10)12/h2-3H2,1H3,(H,9,12)
InChIKeyCDRXDEVSLOZJHE-UHFFFAOYSA-N
XLogP-0.10
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 58011779
4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 115393637
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847383
Ethyl 2-(3-bromo-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetate
CID 156847407
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 156847414
Ethyl 2-(3-bromo-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)propanoate
CID 156847478
2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847483
ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847622
2-[Carbamoyl(carbonobromidimidoyl)amino]ethyl acetate
CID 156847658
methyl 2-(3-amino-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
CID 154878849
ethyl 2-(3-amino-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
CID 165887935

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate?
The IUPAC name of 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate (CID 156847503) is 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate.
What is the SMILES notation for 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate?
The canonical SMILES for 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate is CC(=O)OCCn1c(Br)n[nH]c1=O.
What is the InChIKey of 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate?
The InChIKey is CDRXDEVSLOZJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O3/c1-4(11)13-3-2-10-5(7)8-9-6(10)12/h2-3H2,1H3,(H,9,12).
What are the key properties of 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate?
2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate has a molecular weight of 250.05 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate is sourced from PubChem (CID 156847503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).