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63777-95-7 molecular structure
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1-[(3-bromophenyl)methyl]-1H-1,2,3-triazole

ChemBase ID: 814137
Molecular Formular: C9H8BrN3
Molecular Mass: 238.08392
Monoisotopic Mass: 236.99015927
SMILES and InChIs

SMILES:
n1(nncc1)Cc1cc(ccc1)Br
Canonical SMILES:
Brc1cccc(c1)Cn1nncc1
InChI:
InChI=1S/C9H8BrN3/c10-9-3-1-2-8(6-9)7-13-5-4-11-12-13/h1-6H,7H2
InChIKey:
CCYJJHRBIZJRRE-UHFFFAOYSA-N

Cite this record

CBID:814137 http://www.chembase.cn/molecule-814137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-bromophenyl)methyl]-1H-1,2,3-triazole
IUPAC Traditional name
1-[(3-bromophenyl)methyl]-1,2,3-triazole
Synonyms
1-(3-bromobenzyl)-1H-1,2,3-triazole
CAS Number
63777-95-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36282 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36282 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 20.42978 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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