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3232-84-6 molecular structure
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1,2,4-triazolidine-3,5-dione

ChemBase ID: 111532
Molecular Formular: C2H3N3O2
Molecular Mass: 101.06412
Monoisotopic Mass: 101.02252635
SMILES and InChIs

SMILES:
O=c1[nH][nH]c(=O)[nH]1
Canonical SMILES:
O=c1[nH][nH]c(=O)[nH]1
InChI:
InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
InChIKey:
UDATXMIGEVPXTR-UHFFFAOYSA-N

Cite this record

CBID:111532 http://www.chembase.cn/molecule-111532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-triazolidine-3,5-dione
IUPAC Traditional name
1,2,4-triazolidine-3,5-dione
Synonyms
URAZOLE
Urazole
尿唑
CAS Number
3232-84-6
EC Number
221-776-9
MDL Number
MFCD00005225
PubChem SID
162097289
24900633
PubChem CID
72916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.791573  H Acceptors
H Donor LogD (pH = 5.5) -1.8546451 
LogD (pH = 7.4) -2.202876  Log P -1.2679322 
Molar Refractivity 19.7852 cm3 Polarizability 7.524008 Å3
Polar Surface Area 70.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240-245 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C2H3N3O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219722 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - U2601 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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