Basic information
- CAS
98159-88-7- Standard SMILES
COCOC(C)c1n[nH]c(=O)n1CCOc1ccccc1- InChIKey
BLUAXZLOYLPARC-UHFFFAOYSA-N- Molecular formula
- C14H19N3O4
- Average molar mass
- 293.32 g/mol
- Monoisotopic mass
- 293.1375561
Names & identifiers
- Preferred name
- 2,4-Dihydro-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one
- IUPAC
- 3-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
- English name
- 2,4-Dihydro-5-[1-(MethoxyMethoxy)ethyl]-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one
- Molecular formula
- C14H19N3O4
- Molecular weight
- 293.32
Names & synonyms
98159-88-72,4-Dihydro-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one3-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-oneNefazodone Impurity 9DTXSID20547447DB-2922515-[1-(Methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-
Database identifiers
- CAS
98159-88-7- PubChem CID
- 13715519
- DTXSID
DTXSID20547447
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 72.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 369
Physicochemical properties
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- solubility
- Acetone, Alcohols, Chloroform, Dichloromethane
- form
- Solid
- pka
- 7.87 · 7.87±0.20(Predicted)
- color
- White
Chemistry & industry
Applications
Uses2,4-Dihydro-5-[1-(MethoxyMethoxy)ethyl]-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one is used in the preparation of Nefazodone (N389100).
Suppliers4 total
凯试（上海）科技有限公司021-50135380 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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