2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid

C4H4BrN3O3 — CID 135636904

IUPAC2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1nc(Br)[nH]c1=O
InChIInChI=1S/C4H4BrN3O3/c5-3-6-4(11)8(7-3)1-2(9)10/h1H2,(H,9,10)(H,6,7,11)
InChIKeyVYDIQLIBFZZDIC-UHFFFAOYSA-N
MW222.00 g/mol
LogP-0.58
Rot. Bonds2

About 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid

2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid (PubChem CID 135636904) has the molecular formula C4H4BrN3O3 and a molecular weight of 222.00 g/mol. Its IUPAC name is 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid
PubChem CID135636904
Molecular FormulaC4H4BrN3O3
Molecular Weight222.00 g/mol
Exact Mass220.94
IUPAC Name2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1nc(Br)[nH]c1=O
InChIInChI=1S/C4H4BrN3O3/c5-3-6-4(11)8(7-3)1-2(9)10/h1H2,(H,9,10)(H,6,7,11)
InChIKeyVYDIQLIBFZZDIC-UHFFFAOYSA-N
XLogP-0.58
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.00
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid 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

2-(5-oxo-4H-1,2,4-triazol-1-yl)acetic acid
CID 136300219
1-ethyl-5-oxo-4H-1,2,4-triazole-3-carboxylic acid
CID 172236135
methyl (3-bromo-5-hydroxy-1H-1,2,4-triazol-1-yl)acetate
CID 135636905
2-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid
CID 136313177

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid (CID 135636904) is 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid is O=C(O)Cn1nc(Br)[nH]c1=O.
What is the InChIKey of 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is VYDIQLIBFZZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O3/c5-3-6-4(11)8(7-3)1-2(9)10/h1H2,(H,9,10)(H,6,7,11).
What are the key properties of 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid?
2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 222.00 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 135636904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).