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98159-88-7 molecular structure
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3-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 167544
Molecular Formular: C14H19N3O4
Molecular Mass: 293.31836
Monoisotopic Mass: 293.1375561
SMILES and InChIs

SMILES:
c1(n[nH]c(=O)n1CCOc1ccccc1)C(OCOC)C
Canonical SMILES:
COCOC(c1n[nH]c(=O)n1CCOc1ccccc1)C
InChI:
InChI=1S/C14H19N3O4/c1-11(21-10-19-2)13-15-16-14(18)17(13)8-9-20-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,18)
InChIKey:
BLUAXZLOYLPARC-UHFFFAOYSA-N

Cite this record

CBID:167544 http://www.chembase.cn/molecule-167544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3-one
Synonyms
2,4-Dihydro-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one
CAS Number
98159-88-7
PubChem SID
162261677
PubChem CID
13715519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D448625 external link Add to cart
PubChem 13715519 external link
Data Source Data ID Price
TRC
D448625 external link Add to cart Please log in.
Data Source Data ID
PubChem 13715519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.175552  H Acceptors
H Donor LogD (pH = 5.5) 1.7655506 
LogD (pH = 7.4) 1.7589612  Log P 1.7656354 
Molar Refractivity 75.4148 cm3 Polarizability 29.523453 Å3
Polar Surface Area 72.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Alcohols expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White 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 - D448625 external link
Used in the preparation of Nefazodone (N389100).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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