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1346809-34-4 molecular structure
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1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}propan-2-one

ChemBase ID: 796284
Molecular Formular: C12H10F3N3O
Molecular Mass: 269.2225096
Monoisotopic Mass: 269.07759662
SMILES and InChIs

SMILES:
C(C(=O)C)c1nn(cn1)c1cc(ccc1)C(F)(F)F
Canonical SMILES:
CC(=O)Cc1ncn(n1)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C12H10F3N3O/c1-8(19)5-11-16-7-18(17-11)10-4-2-3-9(6-10)12(13,14)15/h2-4,6-7H,5H2,1H3
InChIKey:
ZAPHZXDUUQDNOO-UHFFFAOYSA-N

Cite this record

CBID:796284 http://www.chembase.cn/molecule-796284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}propan-2-one
IUPAC Traditional name
1-{1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}propan-2-one
Synonyms
1-(1-(3-(TrifluoroMethyl)phenyl)-1H-1,2,4-triazol-3-yl)propan-2-one
CAS Number
1346809-34-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2131 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2131 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.360671  H Acceptors
H Donor LogD (pH = 5.5) 2.942083 
LogD (pH = 7.4) 2.942107  Log P 2.9421122 
Molar Refractivity 64.0871 cm3 Polarizability 23.264956 Å3
Polar Surface Area 47.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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