Home > Compound List > Compound details
1196153-07-7 molecular structure
click picture or here to close

1-[(4-bromophenyl)methyl]-1H-1,2,3-triazole

ChemBase ID: 814136
Molecular Formular: C9H8BrN3
Molecular Mass: 238.08392
Monoisotopic Mass: 236.99015927
SMILES and InChIs

SMILES:
n1(nncc1)Cc1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)Cn1ccnn1
InChI:
InChI=1S/C9H8BrN3/c10-9-3-1-8(2-4-9)7-13-6-5-11-12-13/h1-6H,7H2
InChIKey:
MRBDVFPAGZBPFQ-UHFFFAOYSA-N

Cite this record

CBID:814136 http://www.chembase.cn/molecule-814136.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-bromophenyl)methyl]-1H-1,2,3-triazole
IUPAC Traditional name
1-[(4-bromophenyl)methyl]-1,2,3-triazole
Synonyms
1-(4-bromobenzyl)-1H-1,2,3-triazole
CAS Number
1196153-07-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36281 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36281 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) 2.5134485  LogD (pH = 7.4) 2.5134556 
Log P 2.5134559  Molar Refractivity 65.5538 cm3
Polarizability 20.429647 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