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1-{[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

ChemBase ID: 340627
Molecular Formular: C12H10F6N4O
Molecular Mass: 340.2244192
Monoisotopic Mass: 340.07588028
SMILES and InChIs

SMILES:
c1(n(nc(n1)C)CC(F)(F)F)Cn1cc(C(F)(F)F)ccc1=O
Canonical SMILES:
Cc1nc(n(n1)CC(F)(F)F)Cn1cc(ccc1=O)C(F)(F)F
InChI:
InChI=1S/C12H10F6N4O/c1-7-19-9(22(20-7)6-11(13,14)15)5-21-4-8(12(16,17)18)2-3-10(21)23/h2-4H,5-6H2,1H3
InChIKey:
PKQRQVZMZVRBKR-UHFFFAOYSA-N

Cite this record

CBID:340627 http://www.chembase.cn/molecule-340627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
1-{[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-one
Synonyms
1-{[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)pyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13904776 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.1207438  LogD (pH = 7.4) 2.121052 
Log P 2.121056  Molar Refractivity 80.2481 cm3
Polarizability 23.793703 Å3 Polar Surface Area 51.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.07  LOG S -3.45 
Polar Surface Area 52.71 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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