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

C5H6BrN3O3 — CID 135636905

IUPACmethyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1nc(Br)[nH]c1=O
InChIInChI=1S/C5H6BrN3O3/c1-12-3(10)2-9-5(11)7-4(6)8-9/h2H2,1H3,(H,7,8,11)
InChIKeyYYNNAFSZZVLDCB-UHFFFAOYSA-N
MW236.02 g/mol
LogP-0.49
Rot. Bonds2

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

methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate (PubChem CID 135636905) has the molecular formula C5H6BrN3O3 and a molecular weight of 236.02 g/mol. Its IUPAC name is methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate
PubChem CID135636905
Molecular FormulaC5H6BrN3O3
Molecular Weight236.02 g/mol
Exact Mass234.96
IUPAC Namemethyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1nc(Br)[nH]c1=O
InChIInChI=1S/C5H6BrN3O3/c1-12-3(10)2-9-5(11)7-4(6)8-9/h2H2,1H3,(H,7,8,11)
InChIKeyYYNNAFSZZVLDCB-UHFFFAOYSA-N
XLogP-0.49
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.02
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate
CID 140989151
ethyl 1-ethyl-5-oxo-4H-1,2,4-triazole-3-carboxylate
CID 172236116
(3-bromo-5-hydroxy-1H-1,2,4-triazol-1-yl)acetic acid
CID 135636904

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate?
The IUPAC name of methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate (CID 135636905) is methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate is COC(=O)Cn1nc(Br)[nH]c1=O.
What is the InChIKey of methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate?
The InChIKey is YYNNAFSZZVLDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O3/c1-12-3(10)2-9-5(11)7-4(6)8-9/h2H2,1H3,(H,7,8,11).
What are the key properties of methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate?
methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate has a molecular weight of 236.02 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-5-oxo-4H-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 135636905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).