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MFCD09863258 molecular structure
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5-(chloromethyl)-1-methyl-1H-1,2,4-triazole hydrochloride

ChemBase ID: 280244
Molecular Formular: C4H7Cl2N3
Molecular Mass: 168.02448
Monoisotopic Mass: 167.0017026
SMILES and InChIs

SMILES:
c1(ncnn1C)CCl.Cl
Canonical SMILES:
Cn1ncnc1CCl.Cl
InChI:
InChI=1S/C4H6ClN3.ClH/c1-8-4(2-5)6-3-7-8;/h3H,2H2,1H3;1H
InChIKey:
ZESCZOKYYXYNNQ-UHFFFAOYSA-N

Cite this record

CBID:280244 http://www.chembase.cn/molecule-280244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-1-methyl-1H-1,2,4-triazole hydrochloride
IUPAC Traditional name
5-(chloromethyl)-1-methyl-1,2,4-triazole hydrochloride
Synonyms
5-(chloromethyl)-1-methyl-1H-1,2,4-triazole hydrochloride
MDL Number
MFCD09863258
PubChem SID
180665775
PubChem CID
22285332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87334 external link Add to cart Please log in.
Data Source Data ID
PubChem 22285332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3749464  LogD (pH = 7.4) 0.37499416 
Log P 0.37499478  Molar Refractivity 43.3294 cm3
Polarizability 11.769534 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
148 - 150°C expand Show data source
Hydrophobicity(logP)
-0.181 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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