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MFCD20502940 molecular structure
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3-bromo-5-methoxy-1H-1,2,4-triazole

ChemBase ID: 71912
Molecular Formular: C3H4BrN3O
Molecular Mass: 177.98736
Monoisotopic Mass: 176.95377376
SMILES and InChIs

SMILES:
n1c(n[nH]c1OC)Br
Canonical SMILES:
COc1nc(n[nH]1)Br
InChI:
InChI=1S/C3H4BrN3O/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7)
InChIKey:
GZNWPBNTUMRPCL-UHFFFAOYSA-N

Cite this record

CBID:71912 http://www.chembase.cn/molecule-71912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-methoxy-1H-1,2,4-triazole
IUPAC Traditional name
3-bromo-5-methoxy-1H-1,2,4-triazole
Synonyms
3-Bromo-5-methoxy-1H-1,2,4-triazole
MDL Number
MFCD20502940
PubChem SID
162103793
PubChem CID
56737790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56737790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.3524885  H Acceptors
H Donor LogD (pH = 5.5) 0.8097356 
LogD (pH = 7.4) -0.30387506  Log P 1.176092 
Molar Refractivity 32.9535 cm3 Polarizability 12.091475 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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