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1019023-12-1 molecular structure
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6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine

ChemBase ID: 310051
Molecular Formular: C5H3BrN4
Molecular Mass: 199.00812
Monoisotopic Mass: 197.95410812
SMILES and InChIs

SMILES:
n12c(ncc(c1)Br)nnc2
Canonical SMILES:
Brc1cnc2n(c1)cnn2
InChI:
InChI=1S/C5H3BrN4/c6-4-1-7-5-9-8-3-10(5)2-4/h1-3H
InChIKey:
HAYLPNXOVCMIOG-UHFFFAOYSA-N

Cite this record

CBID:310051 http://www.chembase.cn/molecule-310051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine
IUPAC Traditional name
6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine
Synonyms
6-bromo[1,2,4]triazolo[4,3-a]pyrimidine
CAS Number
1019023-12-1
MDL Number
MFCD09994391

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.38449672  LogD (pH = 7.4) -0.3844053 
Log P -0.38440412  Molar Refractivity 42.6286 cm3
Polarizability 14.586148 Å3 Polar Surface Area 43.08 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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