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

C7H10BrN3O3 — CID 156847478

IUPACethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)C(C)n1c(Br)n[nH]c1=O
InChIInChI=1S/C7H10BrN3O3/c1-3-14-5(12)4(2)11-6(8)9-10-7(11)13/h4H,3H2,1-2H3,(H,10,13)
InChIKeyHTLFVTBUMXCVDD-UHFFFAOYSA-N
MW264.08 g/mol
LogP0.46
Rot. Bonds3

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

ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 156847478) has the molecular formula C7H10BrN3O3 and a molecular weight of 264.08 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID156847478
Molecular FormulaC7H10BrN3O3
Molecular Weight264.08 g/mol
Exact Mass262.99
IUPAC Nameethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)C(C)n1c(Br)n[nH]c1=O
InChIInChI=1S/C7H10BrN3O3/c1-3-14-5(12)4(2)11-6(8)9-10-7(11)13/h4H,3H2,1-2H3,(H,10,13)
InChIKeyHTLFVTBUMXCVDD-UHFFFAOYSA-N
XLogP0.46
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 129966409
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)propanoate?
The IUPAC name of ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate (CID 156847478) is ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate is CCOC(=O)C(C)n1c(Br)n[nH]c1=O.
What is the InChIKey of ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is HTLFVTBUMXCVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O3/c1-3-14-5(12)4(2)11-6(8)9-10-7(11)13/h4H,3H2,1-2H3,(H,10,13).
What are the key properties of ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
ethyl 2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 264.08 g/mol, XLogP of 0.46, 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)propanoate is sourced from PubChem (CID 156847478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).