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306936-80-1 molecular structure
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4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

ChemBase ID: 57472
Molecular Formular: C9H6F3N3S
Molecular Mass: 245.2242496
Monoisotopic Mass: 245.02345287
SMILES and InChIs

SMILES:
c1nnc(n1c1ccccc1C(F)(F)F)S
Canonical SMILES:
Sc1nncn1c1ccccc1C(F)(F)F
InChI:
InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-2-4-7(6)15-5-13-14-8(15)16/h1-5H,(H,14,16)
InChIKey:
WIDPGOMVFKGRCT-UHFFFAOYSA-N

Cite this record

CBID:57472 http://www.chembase.cn/molecule-57472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
Synonyms
4-[2-(Trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
CAS Number
306936-80-1
MDL Number
MFCD00833298
PubChem SID
162062235
PubChem CID
2777730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9472833  H Acceptors
H Donor LogD (pH = 5.5) 1.8051326 
LogD (pH = 7.4) 1.269392  Log P 1.82 
Molar Refractivity 67.6794 cm3 Polarizability 20.743977 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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