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27049-71-4 molecular structure
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5-(thiophen-2-yl)-1,3,4-oxadiazol-2-amine

ChemBase ID: 34614
Molecular Formular: C6H5N3OS
Molecular Mass: 167.1884
Monoisotopic Mass: 167.0153328
SMILES and InChIs

SMILES:
n1c(oc(n1)N)c1cccs1
Canonical SMILES:
Nc1nnc(o1)c1cccs1
InChI:
InChI=1S/C6H5N3OS/c7-6-9-8-5(10-6)4-2-1-3-11-4/h1-3H,(H2,7,9)
InChIKey:
XNRKGPFTYJTUJZ-UHFFFAOYSA-N

Cite this record

CBID:34614 http://www.chembase.cn/molecule-34614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(thiophen-2-yl)-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-(thiophen-2-yl)-1,3,4-oxadiazol-2-amine
Synonyms
5-(2-thienyl)-1,3,4-oxadiazol-2-amine
5-Thiophen-2-yl-[1,3,4]oxadiazol-2-ylamine
5-Thien-2-yl-1,3,4-oxadiazol-2-amine
CAS Number
27049-71-4
MDL Number
MFCD09028379
PubChem SID
160997921
PubChem CID
16767328

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.417112  H Acceptors
H Donor LogD (pH = 5.5) 0.6119274 
LogD (pH = 7.4) 0.61192393  Log P 0.61192787 
Molar Refractivity 53.1488 cm3 Polarizability 15.594214 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.404 expand Show data source
Hydrophobicity(logP)
0.318 expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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