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1017048-74-6 molecular structure
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5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-amine

ChemBase ID: 268886
Molecular Formular: C7H7N3OS
Molecular Mass: 181.21498
Monoisotopic Mass: 181.03098286
SMILES and InChIs

SMILES:
c1(oc(nn1)N)c1c(ccs1)C
Canonical SMILES:
Nc1nnc(o1)c1sccc1C
InChI:
InChI=1S/C7H7N3OS/c1-4-2-3-12-5(4)6-9-10-7(8)11-6/h2-3H,1H3,(H2,8,10)
InChIKey:
KIMICPXEHOKXNU-UHFFFAOYSA-N

Cite this record

CBID:268886 http://www.chembase.cn/molecule-268886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-amine
Synonyms
5-(3-methylthien-2-yl)-1,3,4-oxadiazol-2-amine
5-(3-methyl-2-thienyl)-1,3,4-oxadiazol-2-amine
CAS Number
1017048-74-6
MDL Number
MFCD09937859
PubChem SID
164324796
PubChem CID
24698982

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24698982 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.457447  H Acceptors
H Donor LogD (pH = 5.5) 1.1253487 
LogD (pH = 7.4) 1.1253457  Log P 1.1253493 
Molar Refractivity 58.19 cm3 Polarizability 17.337774 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
147 - 149°C expand Show data source
Hydrophobicity(logP)
1.133 expand Show data source
Purity
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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