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55928-92-2 molecular structure
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3-(chloromethyl)-4H-1,2,4-triazole

ChemBase ID: 806186
Molecular Formular: C3H4ClN3
Molecular Mass: 117.53696
Monoisotopic Mass: 117.00937482
SMILES and InChIs

SMILES:
n1nc([nH]c1)CCl
Canonical SMILES:
ClCc1nnc[nH]1
InChI:
InChI=1S/C3H4ClN3/c4-1-3-5-2-6-7-3/h2H,1H2,(H,5,6,7)
InChIKey:
GLAZMGQANOHRCR-UHFFFAOYSA-N

Cite this record

CBID:806186 http://www.chembase.cn/molecule-806186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-4H-1,2,4-triazole
IUPAC Traditional name
3-(chloromethyl)-4H-1,2,4-triazole
Synonyms
3-CHLOROMETHYL-4H-[1,2,4]TRIAZOLE
CAS Number
55928-92-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23553 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23553 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.600341  H Acceptors
H Donor LogD (pH = 5.5) -0.44546816 
LogD (pH = 7.4) -0.44772145  Log P -0.44526732 
Molar Refractivity 28.4229 cm3 Polarizability 10.040931 Å3
Polar Surface Area 41.57 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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