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717848-18-5 molecular structure
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5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-amine

ChemBase ID: 34622
Molecular Formular: C6H5N5O
Molecular Mass: 163.1368
Monoisotopic Mass: 163.04940981
SMILES and InChIs

SMILES:
c1cncc(n1)c1oc(nn1)N
Canonical SMILES:
Nc1nnc(o1)c1cnccn1
InChI:
InChI=1S/C6H5N5O/c7-6-11-10-5(12-6)4-3-8-1-2-9-4/h1-3H,(H2,7,11)
InChIKey:
QQDRJXVMVLJNNN-UHFFFAOYSA-N

Cite this record

CBID:34622 http://www.chembase.cn/molecule-34622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-amine
Synonyms
5-Pyrazin-2-yl-1,3,4-oxadiazol-2-amine
5-(2-pyrazinyl)-1,3,4-oxadiazol-2-amine
CAS Number
717848-18-5
MDL Number
MFCD05722375
PubChem SID
160997929
PubChem CID
25219532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.0795145  H Acceptors
H Donor LogD (pH = 5.5) -1.2147151 
LogD (pH = 7.4) -1.2147232  Log P -1.2147146 
Molar Refractivity 51.5731 cm3 Polarizability 15.149147 Å3
Polar Surface Area 90.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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