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759447-96-6 molecular structure
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5-(chloromethyl)-1-methyl-1H-1,2,3-triazole

ChemBase ID: 814183
Molecular Formular: C4H6ClN3
Molecular Mass: 131.56354
Monoisotopic Mass: 131.02502489
SMILES and InChIs

SMILES:
n1(nncc1CCl)C
Canonical SMILES:
ClCc1cnnn1C
InChI:
InChI=1S/C4H6ClN3/c1-8-4(2-5)3-6-7-8/h3H,2H2,1H3
InChIKey:
LZOZTMYGNUADNT-UHFFFAOYSA-N

Cite this record

CBID:814183 http://www.chembase.cn/molecule-814183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-1-methyl-1H-1,2,3-triazole
IUPAC Traditional name
5-(chloromethyl)-1-methyl-1,2,3-triazole
Synonyms
5-(chloromethyl)-1-methyl-1H-1,2,3-triazole
CAS Number
759447-96-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36332 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36332 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.5274694 
LogD (pH = 7.4) 0.5274732  Log P 0.5274733 
Molar Refractivity 43.0628 cm3 Polarizability 11.772674 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

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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