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1020719-22-5 molecular structure
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1-[(3,3,4,4,4-2H5)butan-2-yl]-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 163458
Molecular Formular: C23H29N5O2
Molecular Mass: 407.50866
Monoisotopic Mass: 407.23212519
SMILES and InChIs

SMILES:
C1N(CCN(C1)c1ccc(cc1)OC)c1ccc(cc1)n1c(=O)n(nc1)C(CC)C
Canonical SMILES:
CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC)C
InChI:
InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3
InChIKey:
IVIVGYTUQVJVPF-UHFFFAOYSA-N

Cite this record

CBID:163458 http://www.chembase.cn/molecule-163458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3,3,4,4,4-2H5)butan-2-yl]-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
2-[(3,3,4,4,4-2H5)butan-2-yl]-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-1,2,4-triazol-3-one
Synonyms
2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one-d5
2-sec-Butyl-d5-4-{4-[4-(4-methyloxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-one
CAS Number
1020719-22-5
PubChem SID
162257593
PubChem CID
45038527

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B693322 external link Add to cart
PubChem 45038527 external link
Data Source Data ID Price
TRC
B693322 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 51.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 4.469558 
LogD (pH = 7.4) 4.4811215  Log P 4.4812713 
Molar Refractivity 119.3779 cm3 Polarizability 44.729855 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMF expand Show data source
DMSO expand Show data source
Apperance
Orange-Brown Solid expand Show data source
Melting Point
195-197°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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