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439108-81-3 molecular structure
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1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carbonitrile

ChemBase ID: 41456
Molecular Formular: C8H5N3S
Molecular Mass: 175.2104
Monoisotopic Mass: 175.02041818
SMILES and InChIs

SMILES:
c1sc(nc1)n1cccc1C#N
Canonical SMILES:
N#Cc1cccn1c1nccs1
InChI:
InChI=1S/C8H5N3S/c9-6-7-2-1-4-11(7)8-10-3-5-12-8/h1-5H
InChIKey:
VPAIWWAIPXYULB-UHFFFAOYSA-N

Cite this record

CBID:41456 http://www.chembase.cn/molecule-41456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carbonitrile
IUPAC Traditional name
1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile
Synonyms
1-(1,3-Thiazol-2-yl)-1H-pyrrole-2-carbonitrile
CAS Number
439108-81-3
MDL Number
MFCD03012931
PubChem SID
162046219
PubChem CID
1477841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1477841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4004233  LogD (pH = 7.4) 1.4007952 
Log P 1.4008  Molar Refractivity 56.0912 cm3
Polarizability 17.272013 Å3 Polar Surface Area 41.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58 - 59 °C expand Show data source
58-59°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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