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957062-94-1 molecular structure
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8-bromo-6-methyl-[1,2,4]triazolo[1,5-a]pyridine

ChemBase ID: 64435
Molecular Formular: C7H6BrN3
Molecular Mass: 212.04664
Monoisotopic Mass: 210.97450921
SMILES and InChIs

SMILES:
c12n(ncn2)cc(cc1Br)C
Canonical SMILES:
Cc1cc(Br)c2n(c1)ncn2
InChI:
InChI=1S/C7H6BrN3/c1-5-2-6(8)7-9-4-10-11(7)3-5/h2-4H,1H3
InChIKey:
RVTIPKPMNMOVHB-UHFFFAOYSA-N

Cite this record

CBID:64435 http://www.chembase.cn/molecule-64435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-6-methyl-[1,2,4]triazolo[1,5-a]pyridine
IUPAC Traditional name
8-bromo-6-methyl-[1,2,4]triazolo[1,5-a]pyridine
Synonyms
8-Bromo-6-methyl[1,2,4]triazolo[1,5-a]pyridine
CAS Number
957062-94-1
MDL Number
MFCD09878402
PubChem SID
162030174
PubChem CID
26967027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26967027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.446714  LogD (pH = 7.4) 2.4469779 
Log P 2.4469812  Molar Refractivity 57.4157 cm3
Polarizability 17.067396 Å3 Polar Surface Area 30.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
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

INTERNET

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