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128621-72-7 molecular structure
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2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid

ChemBase ID: 798678
Molecular Formular: C13H10Cl2F3N3O3
Molecular Mass: 384.1380096
Monoisotopic Mass: 383.00513122
SMILES and InChIs

SMILES:
C(=O)(C(Cc1c(cc(c(c1)n1nc(n(c1=O)C(F)F)C)F)Cl)Cl)O
Canonical SMILES:
OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
InChI:
InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)
InChIKey:
YHKBGVDUSSWOAB-UHFFFAOYSA-N

Cite this record

CBID:798678 http://www.chembase.cn/molecule-798678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid
IUPAC Traditional name
carfentrazone
Synonyms
2-chloro-3-(2-chloro-5-(4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenyl)propanoic acid
CAS Number
128621-72-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11963 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11963 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.198053  H Acceptors
H Donor LogD (pH = 5.5) 1.5056782 
LogD (pH = 7.4) 0.3390151  Log P 3.7847998 
Molar Refractivity 78.2185 cm3 Polarizability 29.554735 Å3
Polar Surface Area 73.21 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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