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2764-83-2 molecular structure
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1-ethenyl-1H-1,2,4-triazole

ChemBase ID: 152576
Molecular Formular: C4H5N3
Molecular Mass: 95.1026
Monoisotopic Mass: 95.04834718
SMILES and InChIs

SMILES:
C=Cn1cncn1
Canonical SMILES:
C=Cn1cncn1
InChI:
InChI=1S/C4H5N3/c1-2-7-4-5-3-6-7/h2-4H,1H2
InChIKey:
ITUNZCVRYICLQM-UHFFFAOYSA-N

Cite this record

CBID:152576 http://www.chembase.cn/molecule-152576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethenyl-1H-1,2,4-triazole
IUPAC Traditional name
1-ethenyl-1,2,4-triazole
Synonyms
1-Vinyl-1,2,4-triazole
1-乙烯基-1,2,4-三唑
CAS Number
2764-83-2
MDL Number
MFCD00674553
Beilstein Number
605827
PubChem SID
24890088
162246721
PubChem CID
565261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
95077 external link Add to cart Please log in.
Data Source Data ID
PubChem 565261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.21914384  LogD (pH = 7.4) 0.21925916 
Log P 0.21926063  Molar Refractivity 37.8277 cm3
Polarizability 9.774483 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.099 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.511 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C4H5N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95077 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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