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704911-47-7 molecular structure
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methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate

ChemBase ID: 57838
Molecular Formular: C4H4BrN3O2
Molecular Mass: 205.99746
Monoisotopic Mass: 204.94868838
SMILES and InChIs

SMILES:
n1c(n[nH]c1C(=O)OC)Br
Canonical SMILES:
COC(=O)c1nc(n[nH]1)Br
InChI:
InChI=1S/C4H4BrN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
InChIKey:
GRIBRWPXKUMRDX-UHFFFAOYSA-N

Cite this record

CBID:57838 http://www.chembase.cn/molecule-57838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate
methyl 5-bromo-4H-1,2,4-triazole-3-carboxylate
IUPAC Traditional name
methyl 5-bromo-2H-1,2,4-triazole-3-carboxylate
methyl 5-bromo-4H-1,2,4-triazole-3-carboxylate
Synonyms
Methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate
Methyl 5-bromo-4H-[1,2,4]triazole-3-carboxylate
CAS Number
704911-47-7
MDL Number
MFCD14155904
MFCD13188574
PubChem SID
162062601
PubChem CID
12152084

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7922578  H Acceptors
H Donor LogD (pH = 5.5) 0.016876156 
LogD (pH = 7.4) -0.7491978  Log P 0.8305352 
Molar Refractivity 38.5195 cm3 Polarizability 14.088819 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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