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162104049 molecular structure
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3-(azidomethyl)-1,2,4-oxadiazole-5-carboxamide

ChemBase ID: 72181
Molecular Formular: C4H4N6O2
Molecular Mass: 168.11356
Monoisotopic Mass: 168.0395734
SMILES and InChIs

SMILES:
c1(nc(no1)CN=[N+]=[N-])C(=O)N
Canonical SMILES:
[N-]=[N+]=NCc1noc(n1)C(=O)N
InChI:
InChI=1S/C4H4N6O2/c5-3(11)4-8-2(9-12-4)1-7-10-6/h1H2,(H2,5,11)
InChIKey:
DHLBXCSYEQOBBB-UHFFFAOYSA-N

Cite this record

CBID:72181 http://www.chembase.cn/molecule-72181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(azidomethyl)-1,2,4-oxadiazole-5-carboxamide
IUPAC Traditional name
3-(azidomethyl)-1,2,4-oxadiazole-5-carboxamide
Synonyms
3-(Azidomethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem SID
162104049
PubChem CID
71299966

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077804 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.1416445  H Acceptors
H Donor LogD (pH = 5.5) -0.6314447 
LogD (pH = 7.4) -0.6314952  Log P -0.5421429 
Molar Refractivity 37.8488 cm3 Polarizability 12.785581 Å3
Polar Surface Area 111.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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