Home > Compound List > Compound details
MFCD00806254 molecular structure
click picture or here to close

4-amino-5-(4-bromophenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71861
Molecular Formular: C8H7BrN4S
Molecular Mass: 271.13698
Monoisotopic Mass: 269.95747924
SMILES and InChIs

SMILES:
n1(c(nnc1c1ccc(cc1)Br)S)N
Canonical SMILES:
Brc1ccc(cc1)c1nnc(n1N)S
InChI:
InChI=1S/C8H7BrN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKey:
IGIGQDMDHXLNRL-UHFFFAOYSA-N

Cite this record

CBID:71861 http://www.chembase.cn/molecule-71861.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-(4-bromophenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-(4-bromophenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-(4-bromophenyl)-4H-1,2,4-triazole-3-thiol
MDL Number
MFCD00806254
PubChem SID
162103777
PubChem CID
3118950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3118950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.271687  H Acceptors
H Donor LogD (pH = 5.5) 1.4926469 
LogD (pH = 7.4) 1.1511341  Log P 1.4997052 
Molar Refractivity 75.3313 cm3 Polarizability 23.543713 Å3
Polar Surface Area 56.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202 - 204°C expand Show data source
Hydrophobicity(logP)
2.821 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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