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16681-65-5 molecular structure
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1-methyl-1H-1,2,3-triazole

ChemBase ID: 53298
Molecular Formular: C3H5N3
Molecular Mass: 83.0919
Monoisotopic Mass: 83.04834718
SMILES and InChIs

SMILES:
n1(nncc1)C
Canonical SMILES:
Cn1ccnn1
InChI:
InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3
InChIKey:
JWAWEQBUZOGIBZ-UHFFFAOYSA-N

Cite this record

CBID:53298 http://www.chembase.cn/molecule-53298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-1,2,3-triazole
IUPAC Traditional name
1-methyl-1,2,3-triazole
Synonyms
1-Methyl-1,2,3-triazole
1-Methyl-1H-1,2,3-triazole
CAS Number
16681-65-5
MDL Number
MFCD09743793
PubChem SID
162058061
PubChem CID
140119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 140119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.020222155  LogD (pH = 7.4) 0.020229934 
Log P 0.020230033  Molar Refractivity 33.3184 cm3
Polarizability 8.048125 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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