Home > Compound List > Compound details
6232-85-5 molecular structure
click picture or here to close

4-ethyl-5-methyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27713
Molecular Formular: C5H9N3S
Molecular Mass: 143.21006
Monoisotopic Mass: 143.0517183
SMILES and InChIs

SMILES:
n1(c(nnc1C)S)CC
Canonical SMILES:
CCn1c(C)nnc1S
InChI:
InChI=1S/C5H9N3S/c1-3-8-4(2)6-7-5(8)9/h3H2,1-2H3,(H,7,9)
InChIKey:
HMBNMNFOZXEMIL-UHFFFAOYSA-N

Cite this record

CBID:27713 http://www.chembase.cn/molecule-27713.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-methyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-methyl-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-methyl-4H-1,2,4-triazole-3-thiol
CAS Number
6232-85-5
MDL Number
MFCD03408484
MFCD03423400
PubChem SID
160991020
PubChem CID
3613806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3613806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8231535  H Acceptors
H Donor LogD (pH = 5.5) 0.37280035 
LogD (pH = 7.4) 0.2423535  Log P 0.37533006 
Molar Refractivity 40.7981 cm3 Polarizability 14.709358 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129 - 131°C expand Show data source
Hydrophobicity(logP)
0.692 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

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