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162224333 molecular structure
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5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indol-2-one

ChemBase ID: 130048
Molecular Formular: C22H16ClFN6O
Molecular Mass: 434.8534432
Monoisotopic Mass: 434.10581506
SMILES and InChIs

SMILES:
c1ncncc1CC1(C)C(=O)N(c2c1cc(c1cc(Cl)c(cc1)F)cc2)c1n[nH]cn1
Canonical SMILES:
O=C1N(c2n[nH]cn2)c2c(C1(C)Cc1cncnc1)cc(cc2)c1ccc(c(c1)Cl)F
InChI:
InChI=1S/C22H16ClFN6O/c1-22(8-13-9-25-11-26-10-13)16-6-14(15-2-4-18(24)17(23)7-15)3-5-19(16)30(20(22)31)21-27-12-28-29-21/h2-7,9-12H,8H2,1H3,(H,27,28,29)
InChIKey:
OABSWPUPIHULMQ-UHFFFAOYSA-N

Cite this record

CBID:130048 http://www.chembase.cn/molecule-130048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)indol-2-one
Synonyms
TROX-1
PubChem SID
162224333
PubChem CID
25256198
Chemspider ID
24750794
Wikipedia Title
TROX-1

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.701749  H Acceptors
H Donor LogD (pH = 5.5) 4.03806 
LogD (pH = 7.4) 4.017645  Log P 4.03836 
Molar Refractivity 115.8791 cm3 Polarizability 43.9794 Å3
Polar Surface Area 87.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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