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920509-32-6 molecular structure
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2-(3,5-dichloro-4-{[6-oxo-5-(propan-2-yl)-1,6-dihydropyridazin-3-yl]oxy}phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

ChemBase ID: 312984
Molecular Formular: C17H12Cl2N6O4
Molecular Mass: 435.22098
Monoisotopic Mass: 434.02970825
SMILES and InChIs

SMILES:
c1(cc(cc(c1Oc1n[nH]c(=O)c(c1)C(C)C)Cl)n1nc(c(=O)[nH]c1=O)C#N)Cl
Canonical SMILES:
N#Cc1nn(c2cc(Cl)c(c(c2)Cl)Oc2n[nH]c(=O)c(c2)C(C)C)c(=O)[nH]c1=O
InChI:
InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)
InChIKey:
FDBYIYFVSAHJLY-UHFFFAOYSA-N

Cite this record

CBID:312984 http://www.chembase.cn/molecule-312984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dichloro-4-{[6-oxo-5-(propan-2-yl)-1,6-dihydropyridazin-3-yl]oxy}phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
IUPAC Traditional name
2-{3,5-dichloro-4-[(5-isopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl}-3,5-dioxo-4H-1,2,4-triazine-6-carbonitrile
Synonyms
MGL-3196
CAS Number
920509-32-6

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7247 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7707741  H Acceptors
H Donor LogD (pH = 5.5) 1.0944408 
LogD (pH = 7.4) 1.011276  Log P 2.9726498 
Molar Refractivity 102.4514 cm3 Polarizability 38.55696 Å3
Polar Surface Area 136.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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Target
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Salt Data
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DETAILS

DETAILS

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