Home > Compound List > Compound details
21410-06-0 molecular structure
click picture or here to close

3-benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine

ChemBase ID: 66964
Molecular Formular: C11H8ClN5
Molecular Mass: 245.66772
Monoisotopic Mass: 245.04682296
SMILES and InChIs

SMILES:
c1nc2c(c(n1)Cl)nnn2Cc1ccccc1
Canonical SMILES:
Clc1ncnc2c1nnn2Cc1ccccc1
InChI:
InChI=1S/C11H8ClN5/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey:
KVYUVZPCMWVWAU-UHFFFAOYSA-N

Cite this record

CBID:66964 http://www.chembase.cn/molecule-66964.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine
IUPAC Traditional name
3-benzyl-7-chloro-[1,2,3]triazolo[4,5-d]pyrimidine
Synonyms
3-Benzyl-7-chloro-3H-[1,2,3]-triazolo[4,5-d]pyrimidine
CAS Number
21410-06-0
MDL Number
MFCD09038669
PubChem SID
162032700
PubChem CID
12597307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12597307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4175673  LogD (pH = 7.4) 2.4176044 
Log P 2.417605  Molar Refractivity 76.3697 cm3
Polarizability 24.664852 Å3 Polar Surface Area 56.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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