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MFCD20441375 molecular structure
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2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

ChemBase ID: 71942
Molecular Formular: C6H5ClN4
Molecular Mass: 168.5837
Monoisotopic Mass: 168.02027386
SMILES and InChIs

SMILES:
c1ccn2c(n1)nc(n2)CCl
Canonical SMILES:
ClCc1nn2c(n1)nccc2
InChI:
InChI=1S/C6H5ClN4/c7-4-5-9-6-8-2-1-3-11(6)10-5/h1-3H,4H2
InChIKey:
BPBNRYMWALIGJD-UHFFFAOYSA-N

Cite this record

CBID:71942 http://www.chembase.cn/molecule-71942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
IUPAC Traditional name
2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
Synonyms
2-(Chloromethyl)[1,2,4]triazolo[1,5-a]pyrimidine
MDL Number
MFCD20441375
PubChem SID
162103832
PubChem CID
56763770

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56763770 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4792142  LogD (pH = 7.4) 1.4792144 
Log P 1.4792144  Molar Refractivity 52.9825 cm3
Polarizability 15.265716 Å3 Polar Surface Area 43.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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