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155431-40-6 molecular structure
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4-(2,4-difluorophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 798689
Molecular Formular: C8H5F2N3O
Molecular Mass: 197.1416064
Monoisotopic Mass: 197.04006824
SMILES and InChIs

SMILES:
n1[nH]c(=O)n(c1)c1c(cc(cc1)F)F
Canonical SMILES:
Fc1ccc(c(c1)F)n1cn[nH]c1=O
InChI:
InChI=1S/C8H5F2N3O/c9-5-1-2-7(6(10)3-5)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKey:
IGHMHZJJAIEXOQ-UHFFFAOYSA-N

Cite this record

CBID:798689 http://www.chembase.cn/molecule-798689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,4-difluorophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-(2,4-difluorophenyl)-2H-1,2,4-triazol-3-one
Synonyms
4-(2,4-difluorophenyl)-2,4-dihydro-3h-1,2,4-triazol-3-one
CAS Number
155431-40-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11988 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11988 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.394252  H Acceptors
H Donor LogD (pH = 5.5) 1.5584301 
LogD (pH = 7.4) 1.5544333  Log P 1.5584812 
Molar Refractivity 43.7822 cm3 Polarizability 15.9396 Å3
Polar Surface Area 44.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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