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

C7H10BrN3O3 — CID 156847622

IUPACethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)CCn1c(Br)n[nH]c1=O
InChIInChI=1S/C7H10BrN3O3/c1-2-14-5(12)3-4-11-6(8)9-10-7(11)13/h2-4H2,1H3,(H,10,13)
InChIKeyQQUQTNQJRDUEAK-UHFFFAOYSA-N
MW264.08 g/mol
LogP0.29
Rot. Bonds4

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

ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 156847622) has the molecular formula C7H10BrN3O3 and a molecular weight of 264.08 g/mol. Its IUPAC name is ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID156847622
Molecular FormulaC7H10BrN3O3
Molecular Weight264.08 g/mol
Exact Mass262.99
IUPAC Nameethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)CCn1c(Br)n[nH]c1=O
InChIInChI=1S/C7H10BrN3O3/c1-2-14-5(12)3-4-11-6(8)9-10-7(11)13/h2-4H2,1H3,(H,10,13)
InChIKeyQQUQTNQJRDUEAK-UHFFFAOYSA-N
XLogP0.29
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847354
2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847503
[Bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium
CID 156847551
Ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate
CID 156847468

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The IUPAC name of ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate (CID 156847622) is ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate is CCOC(=O)CCn1c(Br)n[nH]c1=O.
What is the InChIKey of ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is QQUQTNQJRDUEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O3/c1-2-14-5(12)3-4-11-6(8)9-10-7(11)13/h2-4H2,1H3,(H,10,13).
What are the key properties of ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 264.08 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 156847622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).