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740056-61-5 molecular structure
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3-(chloromethyl)-4-methyl-4H-1,2,4-triazole

ChemBase ID: 309954
Molecular Formular: C4H6ClN3
Molecular Mass: 131.56354
Monoisotopic Mass: 131.02502489
SMILES and InChIs

SMILES:
n1(c(nnc1)CCl)C
Canonical SMILES:
Cn1cnnc1CCl
InChI:
InChI=1S/C4H6ClN3/c1-8-3-6-7-4(8)2-5/h3H,2H2,1H3
InChIKey:
IRRRLIVSANOZCH-UHFFFAOYSA-N

Cite this record

CBID:309954 http://www.chembase.cn/molecule-309954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-4-methyl-4H-1,2,4-triazole
IUPAC Traditional name
3-(chloromethyl)-4-methyl-1,2,4-triazole
Synonyms
3-(chloromethyl)-4-methyl-4H-1,2,4-triazole
CAS Number
740056-61-5
MDL Number
MFCD13190103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.22171654  LogD (pH = 7.4) -0.22159284 
Log P -0.22159126  Molar Refractivity 33.3196 cm3
Polarizability 11.777741 Å3 Polar Surface Area 30.71 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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