Home > Compound List > Compound details
21734-85-0 molecular structure
click picture or here to close

5-chloro-3-methyl-1,2,4-thiadiazole

ChemBase ID: 67013
Molecular Formular: C3H3ClN2S
Molecular Mass: 134.58732
Monoisotopic Mass: 133.97054679
SMILES and InChIs

SMILES:
s1nc(nc1Cl)C
Canonical SMILES:
Cc1nsc(n1)Cl
InChI:
InChI=1S/C3H3ClN2S/c1-2-5-3(4)7-6-2/h1H3
InChIKey:
ILTLLMVRPBXCSX-UHFFFAOYSA-N

Cite this record

CBID:67013 http://www.chembase.cn/molecule-67013.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-methyl-1,2,4-thiadiazole
IUPAC Traditional name
5-chloro-3-methyl-1,2,4-thiadiazole
Synonyms
5-Chloro-3-methyl-1,2,4-thiadiazole
CAS Number
21734-85-0
MDL Number
MFCD08234803
PubChem SID
162032749
PubChem CID
12919159

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6115328  LogD (pH = 7.4) 1.6115378 
Log P 1.6115379  Molar Refractivity 30.73 cm3
Polarizability 11.167792 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)
Hydrophobicity(logP)
0.961 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle