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

C6H8BrN3O3 — CID 156847407

IUPACethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate
SMILESCCOC(=O)Cn1c(Br)n[nH]c1=O
InChIInChI=1S/C6H8BrN3O3/c1-2-13-4(11)3-10-5(7)8-9-6(10)12/h2-3H2,1H3,(H,9,12)
InChIKeyZXCSCTODMCJOLZ-UHFFFAOYSA-N
MW250.05 g/mol
LogP-0.10
Rot. Bonds3

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

ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate (PubChem CID 156847407) has the molecular formula C6H8BrN3O3 and a molecular weight of 250.05 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate
PubChem CID156847407
Molecular FormulaC6H8BrN3O3
Molecular Weight250.05 g/mol
Exact Mass248.97
IUPAC Nameethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate
SMILESCCOC(=O)Cn1c(Br)n[nH]c1=O
InChIInChI=1S/C6H8BrN3O3/c1-2-13-4(11)3-10-5(7)8-9-6(10)12/h2-3H2,1H3,(H,9,12)
InChIKeyZXCSCTODMCJOLZ-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
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847383
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
2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847503
Ethyl 2-[carbamoyl(carbonobromidimidoyl)amino]acetate
CID 156847508
methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 55267716
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 ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The IUPAC name of ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate (CID 156847407) is ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate is CCOC(=O)Cn1c(Br)n[nH]c1=O.
What is the InChIKey of ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The InChIKey is ZXCSCTODMCJOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O3/c1-2-13-4(11)3-10-5(7)8-9-6(10)12/h2-3H2,1H3,(H,9,12).
What are the key properties of ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)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 ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)acetate is sourced from PubChem (CID 156847407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).