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1429056-33-6 molecular structure
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5-bromo-4-methyl-1H-1,2,3-triazole hydrochloride

ChemBase ID: 292257
Molecular Formular: C3H5BrClN3
Molecular Mass: 198.4489
Monoisotopic Mass: 196.93553686
SMILES and InChIs

SMILES:
Cc1c(Br)[nH]nn1.Cl
Canonical SMILES:
Cc1nn[nH]c1Br.Cl
InChI:
InChI=1S/C3H4BrN3.ClH/c1-2-3(4)6-7-5-2;/h1H3,(H,5,6,7);1H
InChIKey:
LYCWKZFKTMHXQA-UHFFFAOYSA-N

Cite this record

CBID:292257 http://www.chembase.cn/molecule-292257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-methyl-1H-1,2,3-triazole hydrochloride
IUPAC Traditional name
4-bromo-5-methyl-3H-1,2,3-triazole hydrochloride
Synonyms
5-Bromo-4-methyl-1H-1,2,3-triazole hydrochloride
CAS Number
1429056-33-6
PubChem SID
180677788
PubChem CID
70701172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70701172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.983941  H Acceptors
H Donor LogD (pH = 5.5) 0.49689227 
LogD (pH = 7.4) 0.486134  Log P 0.49703225 
Molar Refractivity 30.0987 cm3 Polarizability 11.176342 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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