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4-(2,4-difluorophenyl)-3-(1-ethoxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
320409
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Molecular Formular:
C13H15F2N3O2
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Molecular Mass:
283.2739064
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Monoisotopic Mass:
283.11323318
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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
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Cite this record
CBID:320409 http://www.chembase.cn/molecule-320409.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(2,4-difluorophenyl)-3-(1-ethoxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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4-(2,4-difluorophenyl)-5-(1-ethoxypropyl)-2H-1,2,4-triazol-3-one
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Synonyms
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4-(2,4-difluorophenyl)-5-(1-ethoxypropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.725776
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.8809142
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LogD (pH = 7.4)
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2.8626502
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Log P
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2.881153
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Molar Refractivity
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68.4926 cm3
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Polarizability
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25.742079 Å3
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Polar Surface Area
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53.93 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.96
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LOG S
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-3.79
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Polar Surface Area
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59.91 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent