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112559-69-0 molecular structure
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4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-1-(3-oxobutan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 176078
Molecular Formular: C22H25N5O3
Molecular Mass: 407.4656
Monoisotopic Mass: 407.19573969
SMILES and InChIs

SMILES:
c1c(ccc(c1)O)N1CCN(CC1)c1ccc(cc1)n1c(=O)n(nc1)C(C)C(=O)C
Canonical SMILES:
CC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)O)C(=O)C
InChI:
InChI=1S/C22H25N5O3/c1-16(17(2)28)27-22(30)26(15-23-27)20-5-3-18(4-6-20)24-11-13-25(14-12-24)19-7-9-21(29)10-8-19/h3-10,15-16,29H,11-14H2,1-2H3
InChIKey:
VGUXNOOELCKLSJ-UHFFFAOYSA-N

Cite this record

CBID:176078 http://www.chembase.cn/molecule-176078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-1-(3-oxobutan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2-(3-oxobutan-2-yl)-1,2,4-triazol-3-one
Synonyms
2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methyl-2-oxopropyl)-3H-1,2,4-triazol-3-one
2-[2-(3-Oxobutyl)]-4-{4-[4-(4-hydroxyphenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4-triazol-3-one
CAS Number
112559-69-0
PubChem SID
164231988
PubChem CID
15125565

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC O869950 external link Add to cart
PubChem 15125565 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 15125565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.298353  H Acceptors
H Donor LogD (pH = 5.5) 3.38997 
LogD (pH = 7.4) 3.4149413  Log P 3.415845 
Molar Refractivity 115.3338 cm3 Polarizability 42.905792 Å3
Polar Surface Area 79.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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