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478686-86-1 molecular structure
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5-[1-(3-chlorophenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27878
Molecular Formular: C12H14ClN3OS
Molecular Mass: 283.77706
Monoisotopic Mass: 283.05461076
SMILES and InChIs

SMILES:
n1(c(nnc1S)C(Oc1cc(Cl)ccc1)C)CC
Canonical SMILES:
CCn1c(S)nnc1C(Oc1cccc(c1)Cl)C
InChI:
InChI=1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-6-4-5-9(13)7-10/h4-8H,3H2,1-2H3,(H,15,18)
InChIKey:
JPGJBFIWJVGLRC-UHFFFAOYSA-N

Cite this record

CBID:27878 http://www.chembase.cn/molecule-27878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[1-(3-chlorophenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-[1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazole-3-thiol
Synonyms
5-[1-(3-Chlorophenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CAS Number
478686-86-1
MDL Number
MFCD03943514
PubChem SID
160991185
PubChem CID
3753657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3753657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3228726  H Acceptors
H Donor LogD (pH = 5.5) 3.0587873 
LogD (pH = 7.4) 2.7427554  Log P 3.0650425 
Molar Refractivity 76.0589 cm3 Polarizability 28.775463 Å3
Polar Surface Area 39.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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