Home > Compound List > Compound details
307327-55-5 molecular structure
click picture or here to close

4-ethyl-5-(3-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27954
Molecular Formular: C12H15N3OS
Molecular Mass: 249.332
Monoisotopic Mass: 249.09358312
SMILES and InChIs

SMILES:
n1(c(nnc1COc1cc(ccc1)C)S)CC
Canonical SMILES:
CCn1c(COc2cccc(c2)C)nnc1S
InChI:
InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)8-16-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,14,17)
InChIKey:
CGPFUNSHKFINOJ-UHFFFAOYSA-N

Cite this record

CBID:27954 http://www.chembase.cn/molecule-27954.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-(3-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-(3-methylphenoxymethyl)-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CAS Number
307327-55-5
MDL Number
MFCD01163895
PubChem SID
160991261
PubChem CID
726840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 726840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.780128  H Acceptors
H Donor LogD (pH = 5.5) 2.4034467 
LogD (pH = 7.4) 2.2610931  Log P 2.4056551 
Molar Refractivity 71.8014 cm3 Polarizability 26.808449 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