Home > Compound List > Compound details
20320-17-6 molecular structure
click picture or here to close

1-(4-bromophenyl)-1H-1,2,3-triazole

ChemBase ID: 814139
Molecular Formular: C8H6BrN3
Molecular Mass: 224.05734
Monoisotopic Mass: 222.97450921
SMILES and InChIs

SMILES:
n1(nncc1)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)n1ccnn1
InChI:
InChI=1S/C8H6BrN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H
InChIKey:
NOWNHDWVMOQQTR-UHFFFAOYSA-N

Cite this record

CBID:814139 http://www.chembase.cn/molecule-814139.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)-1H-1,2,3-triazole
IUPAC Traditional name
1-(4-bromophenyl)-1,2,3-triazole
Synonyms
1-(4-bromophenyl)-1H-1,2,3-triazole
CAS Number
20320-17-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36284 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36284 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4469364  LogD (pH = 7.4) 2.4469411 
Log P 2.4469411  Molar Refractivity 50.3995 cm3
Polarizability 19.30814 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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