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68744-64-9 molecular structure
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3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

ChemBase ID: 93973
Molecular Formular: C3H2F3N3S
Molecular Mass: 169.1282896
Monoisotopic Mass: 168.99215274
SMILES and InChIs

SMILES:
[nH]1c(=S)[nH]c(n1)C(F)(F)F
Canonical SMILES:
FC(c1n[nH]c(=S)[nH]1)(F)F
InChI:
InChI=1S/C3H2F3N3S/c4-3(5,6)1-7-2(10)9-8-1/h(H2,7,8,9,10)
InChIKey:
GNXURBGECTYCRJ-UHFFFAOYSA-N

Cite this record

CBID:93973 http://www.chembase.cn/molecule-93973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
IUPAC Traditional name
5-(trifluoromethyl)-2,4-dihydro-1,2,4-triazole-3-thione
Synonyms
5-(Trifluoromethyl)-4H-1,2,4-triazole-3(2H)thione
3-Mercapto-5-trifluoromethyl Triazole
1,2-Dihydro-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione
5-Trifluoromethyl-4H-1,2,4-triazole-3(2H)thione
CAS Number
68744-64-9
MDL Number
MFCD00044613
PubChem SID
162080628
PubChem CID
2724175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4951086  H Acceptors
H Donor LogD (pH = 5.5) 1.4582987 
LogD (pH = 7.4) 1.2286028  Log P 1.4623398 
Molar Refractivity 32.1667 cm3 Polarizability 11.605446 Å3
Polar Surface Area 36.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ether expand Show data source
Apperance
White Solid expand Show data source
Melting Point
153-155°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant/Stench expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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