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1060817-73-3 molecular structure
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3-bromo-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine

ChemBase ID: 308803
Molecular Formular: C8H7BrN4
Molecular Mass: 239.07198
Monoisotopic Mass: 237.98540824
SMILES and InChIs

SMILES:
n1(c2nc(c(cc2)Br)C)cnnc1
Canonical SMILES:
Cc1nc(ccc1Br)n1cnnc1
InChI:
InChI=1S/C8H7BrN4/c1-6-7(9)2-3-8(12-6)13-4-10-11-5-13/h2-5H,1H3
InChIKey:
MALPKFUDRJYYPA-UHFFFAOYSA-N

Cite this record

CBID:308803 http://www.chembase.cn/molecule-308803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine
IUPAC Traditional name
3-bromo-2-methyl-6-(1,2,4-triazol-4-yl)pyridine
Synonyms
3-bromo-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine
CAS Number
1060817-73-3
MDL Number
MFCD11054020

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0511945  LogD (pH = 7.4) 1.0528455 
Log P 1.0528666  Molar Refractivity 64.5935 cm3
Polarizability 19.636913 Å3 Polar Surface Area 43.6 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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