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959240-99-4 molecular structure
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5-bromo-2-(4H-1,2,4-triazol-4-yl)pyridine

ChemBase ID: 308193
Molecular Formular: C7H5BrN4
Molecular Mass: 225.0454
Monoisotopic Mass: 223.96975818
SMILES and InChIs

SMILES:
n1(c2ncc(cc2)Br)cnnc1
Canonical SMILES:
Brc1ccc(nc1)n1cnnc1
InChI:
InChI=1S/C7H5BrN4/c8-6-1-2-7(9-3-6)12-4-10-11-5-12/h1-5H
InChIKey:
NHFAKAACQQCDTP-UHFFFAOYSA-N

Cite this record

CBID:308193 http://www.chembase.cn/molecule-308193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(4H-1,2,4-triazol-4-yl)pyridine
IUPAC Traditional name
5-bromo-2-(1,2,4-triazol-4-yl)pyridine
Synonyms
5-bromo-2-(4H-1,2,4-triazol-4-yl)pyridine
CAS Number
959240-99-4
MDL Number
MFCD09864573

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) 0.92121  LogD (pH = 7.4) 0.92149276 
Log P 0.9214964  Molar Refractivity 60.002 cm3
Polarizability 17.902132 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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