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24255-23-0 molecular structure
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5-chloro-3-phenyl-1,2,4-thiadiazole

ChemBase ID: 53983
Molecular Formular: C8H5ClN2S
Molecular Mass: 196.6567
Monoisotopic Mass: 195.98619685
SMILES and InChIs

SMILES:
c1(c2ccccc2)nsc(n1)Cl
Canonical SMILES:
Clc1snc(n1)c1ccccc1
InChI:
InChI=1S/C8H5ClN2S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey:
FJDVOZDQWUMILL-UHFFFAOYSA-N

Cite this record

CBID:53983 http://www.chembase.cn/molecule-53983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-phenyl-1,2,4-thiadiazole
IUPAC Traditional name
5-chloro-3-phenyl-1,2,4-thiadiazole
Synonyms
5-Chloro-3-phenyl-[1,2,4]thiadiazole
5-chloro-3-phenyl-1,2,4-thiadiazole
CAS Number
24255-23-0
MDL Number
MFCD00096450
PubChem SID
162058746
PubChem CID
32262

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 32262 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4548767  LogD (pH = 7.4) 3.4548776 
Log P 3.4548776  Molar Refractivity 61.5167 cm3
Polarizability 19.534645 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51 - 53°C expand Show data source
Hydrophobicity(logP)
2.56 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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