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286456-54-0 molecular structure
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7-tert-butyl-6-chloro-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

ChemBase ID: 163165
Molecular Formular: C15H13ClF2N4
Molecular Mass: 322.7403264
Monoisotopic Mass: 322.07968056
SMILES and InChIs

SMILES:
c1(cc2n(nc1Cl)c(nn2)c1c(ccc(c1)F)F)C(C)(C)C
Canonical SMILES:
Fc1ccc(c(c1)c1nnc2n1nc(Cl)c(c2)C(C)(C)C)F
InChI:
InChI=1S/C15H13ClF2N4/c1-15(2,3)10-7-12-19-20-14(22(12)21-13(10)16)9-6-8(17)4-5-11(9)18/h4-7H,1-3H3
InChIKey:
GZXWCQOQLLVREN-UHFFFAOYSA-N

Cite this record

CBID:163165 http://www.chembase.cn/molecule-163165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-tert-butyl-6-chloro-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
IUPAC Traditional name
7-tert-butyl-6-chloro-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
Synonyms
6-Chloro-3-(2,5-difluorophenyl)-7-(1,1-dimethylethyl)-1,2,4-triazolo[4,3-b]pyridazine
7-tert-Butyl-6-chloro-3-(2,5-difluorophenyl)-1,2,4-triazolo[4,3-b]pyridazine
CAS Number
286456-54-0
PubChem SID
162257300
PubChem CID
11255748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B690610 external link Add to cart
PubChem 11255748 external link
Data Source Data ID Price
TRC
B690610 external link Add to cart Please log in.
Data Source Data ID
PubChem 11255748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3719606  LogD (pH = 7.4) 4.371973 
Log P 4.371973  Molar Refractivity 104.0562 cm3
Polarizability 30.433598 Å3 Polar Surface Area 43.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Grey Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B690610 external link
Intermediate for the preparation of L-838417.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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