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214117-50-7 molecular structure
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4-(4-bromophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 290390
Molecular Formular: C8H6BrN3O
Molecular Mass: 240.05674
Monoisotopic Mass: 238.96942383
SMILES and InChIs

SMILES:
O=c1n(c2ccc(Br)cc2)cn[nH]1
Canonical SMILES:
Brc1ccc(cc1)n1cn[nH]c1=O
InChI:
InChI=1S/C8H6BrN3O/c9-6-1-3-7(4-2-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
InChIKey:
XZOFKUWCLXPJBZ-UHFFFAOYSA-N

Cite this record

CBID:290390 http://www.chembase.cn/molecule-290390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-(4-bromophenyl)-2H-1,2,4-triazol-3-one
Synonyms
4-(4-Bromophenyl)-1H-1,2,4-triazol-5(4H)-one
CAS Number
214117-50-7
PubChem SID
180675921
PubChem CID
1480135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229453 Please log in.
Data Source Data ID
PubChem 1480135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.402356  H Acceptors
H Donor LogD (pH = 5.5) 2.0417798 
LogD (pH = 7.4) 2.0378566  Log P 2.04183 
Molar Refractivity 50.9722 cm3 Polarizability 19.279133 Å3
Polar Surface Area 44.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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