Home > Compound List > Compound details
667413-63-0 molecular structure
click picture or here to close

4-ethyl-5-{1-[4-(propan-2-yl)phenoxy]ethyl}-4H-1,2,4-triazole-3-thiol

ChemBase ID: 28044
Molecular Formular: C15H21N3OS
Molecular Mass: 291.41174
Monoisotopic Mass: 291.14053331
SMILES and InChIs

SMILES:
n1(c(nnc1S)C(Oc1ccc(cc1)C(C)C)C)CC
Canonical SMILES:
CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)C)C
InChI:
InChI=1S/C15H21N3OS/c1-5-18-14(16-17-15(18)20)11(4)19-13-8-6-12(7-9-13)10(2)3/h6-11H,5H2,1-4H3,(H,17,20)
InChIKey:
JBONYLBMKFNALQ-UHFFFAOYSA-N

Cite this record

CBID:28044 http://www.chembase.cn/molecule-28044.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-{1-[4-(propan-2-yl)phenoxy]ethyl}-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-[1-(4-isopropylphenoxy)ethyl]-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-[1-(4-isopropylphenoxy)ethyl]-4H-1,2,4-triazole-3-thiol
CAS Number
667413-63-0
MDL Number
MFCD04054630
PubChem SID
160991351
PubChem CID
5157594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5157594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6867695  H Acceptors
H Donor LogD (pH = 5.5) 3.7032783 
LogD (pH = 7.4) 3.5334392  Log P 3.706007 
Molar Refractivity 85.4449 cm3 Polarizability 32.32883 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

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