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89894-30-4 molecular structure
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5-(4-chlorophenyl)-1,2,4-thiadiazol-3-amine

ChemBase ID: 101767
Molecular Formular: C8H6ClN3S
Molecular Mass: 211.67134
Monoisotopic Mass: 210.99709589
SMILES and InChIs

SMILES:
n1c(snc1N)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)c1snc(n1)N
InChI:
InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-11-8(10)12-13-7/h1-4H,(H2,10,12)
InChIKey:
XVSZVIZTUWVCFL-UHFFFAOYSA-N

Cite this record

CBID:101767 http://www.chembase.cn/molecule-101767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorophenyl)-1,2,4-thiadiazol-3-amine
IUPAC Traditional name
5-(4-chlorophenyl)-1,2,4-thiadiazol-3-amine
Synonyms
5-(4-chlorophenyl)-1,2,4-thiadiazol-3-amine
CAS Number
89894-30-4
MDL Number
MFCD05865131
PubChem SID
162086830
PubChem CID
2794757

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794757 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.502186  H Acceptors
H Donor LogD (pH = 5.5) 2.8115761 
LogD (pH = 7.4) 2.8117177  Log P 2.8117197 
Molar Refractivity 65.6325 cm3 Polarizability 20.538412 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.135 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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