Home > Compound List > Compound details
389122-08-1 molecular structure
click picture or here to close

5-bromo-1H-1,2,4-triazol-3-amine

ChemBase ID: 294789
Molecular Formular: C2H3BrN4
Molecular Mass: 162.97602
Monoisotopic Mass: 161.95410812
SMILES and InChIs

SMILES:
Nc1n[nH]c(Br)n1
Canonical SMILES:
Nc1n[nH]c(n1)Br
InChI:
InChI=1S/C2H3BrN4/c3-1-5-2(4)7-6-1/h(H3,4,5,6,7)
InChIKey:
FSHPUEUAQIHNFD-UHFFFAOYSA-N

Cite this record

CBID:294789 http://www.chembase.cn/molecule-294789.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H-1,2,4-triazol-3-amine
IUPAC Traditional name
5-bromo-1H-1,2,4-triazol-3-amine
Synonyms
5-Bromo-1H-1,2,4-triazol-3-amine
CAS Number
389122-08-1
MDL Number
MFCD18807020
PubChem SID
180680320
PubChem CID
45090800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45090800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.079015  H Acceptors
H Donor LogD (pH = 5.5) 0.50482094 
LogD (pH = 7.4) 0.5042902  Log P 0.50483733 
Molar Refractivity 31.1907 cm3 Polarizability 10.695864 Å3
Polar Surface Area 67.59 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle