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4-(2,4-difluorophenyl)-3-(1-ethoxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 320409
Molecular Formular: C13H15F2N3O2
Molecular Mass: 283.2739064
Monoisotopic Mass: 283.11323318
SMILES and InChIs

SMILES:
n1(c(n[nH]c1=O)C(OCC)CC)c1c(cc(cc1)F)F
Canonical SMILES:
CCOC(c1n[nH]c(=O)n1c1ccc(cc1F)F)CC
InChI:
InChI=1S/C13H15F2N3O2/c1-3-11(20-4-2)12-16-17-13(19)18(12)10-6-5-8(14)7-9(10)15/h5-7,11H,3-4H2,1-2H3,(H,17,19)
InChIKey:
AWHVDDKRXVZZCL-UHFFFAOYSA-N

Cite this record

CBID:320409 http://www.chembase.cn/molecule-320409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,4-difluorophenyl)-3-(1-ethoxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-(2,4-difluorophenyl)-5-(1-ethoxypropyl)-2H-1,2,4-triazol-3-one
Synonyms
4-(2,4-difluorophenyl)-5-(1-ethoxypropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.725776  H Acceptors
H Donor LogD (pH = 5.5) 2.8809142 
LogD (pH = 7.4) 2.8626502  Log P 2.881153 
Molar Refractivity 68.4926 cm3 Polarizability 25.742079 Å3
Polar Surface Area 53.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.96  LOG S -3.79 
Polar Surface Area 59.91 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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