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141113-42-0 molecular structure
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1-{[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole

ChemBase ID: 798683
Molecular Formular: C11H9F2N3O
Molecular Mass: 237.2054664
Monoisotopic Mass: 237.07136836
SMILES and InChIs

SMILES:
n1(ncnc1)C[C@@]1(OC1)c1c(cc(cc1)F)F
Canonical SMILES:
Fc1ccc(c(c1)F)[C@@]1(CO1)Cn1cncn1
InChI:
InChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2/t11-/m0/s1
InChIKey:
UIXQTZYZQHYHRL-NSHDSACASA-N

Cite this record

CBID:798683 http://www.chembase.cn/molecule-798683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole
IUPAC Traditional name
1-{[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1,2,4-triazole
Synonyms
1-(((2s)-2-(2,4-difluorophenyl)oxiranyl)methyl)-1h-1,2,4-triazole
CAS Number
141113-42-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11978 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11978 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4892683  LogD (pH = 7.4) 1.4894956 
Log P 1.4894985  Molar Refractivity 67.8152 cm3
Polarizability 20.76121 Å3 Polar Surface Area 43.24 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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