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1210892-10-6 molecular structure
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5-bromo-3-(methoxymethyl)-1H-1,2,4-triazole

ChemBase ID: 309070
Molecular Formular: C4H6BrN3O
Molecular Mass: 192.01394
Monoisotopic Mass: 190.96942383
SMILES and InChIs

SMILES:
n1c([nH]nc1COC)Br
Canonical SMILES:
COCc1n[nH]c(n1)Br
InChI:
InChI=1S/C4H6BrN3O/c1-9-2-3-6-4(5)8-7-3/h2H2,1H3,(H,6,7,8)
InChIKey:
KMKCULBLUKSXDU-UHFFFAOYSA-N

Cite this record

CBID:309070 http://www.chembase.cn/molecule-309070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-(methoxymethyl)-1H-1,2,4-triazole
IUPAC Traditional name
3-bromo-5-(methoxymethyl)-2H-1,2,4-triazole
Synonyms
5-bromo-3-(methoxymethyl)-1H-1,2,4-triazole
CAS Number
1210892-10-6
MDL Number
MFCD13188628

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0418522  LogD (pH = 7.4) 0.29452327 
Log P 1.072624  Molar Refractivity 37.6221 cm3
Polarizability 13.85178 Å3 Polar Surface Area 50.8 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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