3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
Basic information
- CAS
95885-13-5- Standard SMILES
CCc1n[nH]c(=O)n1CCOc1ccccc1- InChIKey
STUGRPIYVZOYAH-UHFFFAOYSA-N- Molecular formula
- C12H15N3O2
- Average molar mass
- 233.27 g/mol
- Monoisotopic mass
- 233.11642673
Names & identifiers
- Preferred name
- 3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
- IUPAC
- 3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
- English name
- EPT
- Molecular formula
- C12H15N3O2
- Molecular weight
- 233.27
Names & synonyms
95885-13-55-ETHYL-2,4-DIHYDRO-4-(2-PHENOXYETHYL)-3H-1,2,4-TRIAZOL-3-ONE3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-oneEC 414-470-3RefChem:501373414-470-35-ETHYL-4-(2-PHENOXYETHYL)-1,2,4-TRIAZOL-3-ONE3-Ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5(4H)-one3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one4-(2-Phenoxyethyl)-5-ethyl-1,2,4-triazol-3-one5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3h-1,2,4-triazole-3-one5-Ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Show more names
EPT5-Ethyl-4-(2-phenoxyethyl)-1,2,4-triazole-3-one5-Ethyl-4-(2-phenoxyethyl)-4H-1,2,4-triazol-3-ol5-ETHYL-4-(2-PHENOXYETHYL)-2H-1,2,4-TRIAZOL-3-ONE5-Ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one ,98%5-ETHYL-4-(2-PHENOXYETHYL)-2H-1,2,4-TRIAZOL 3(4H)-ONE5-Ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazole-3-(4H)-one
Nefazodone Impurity 5Oprea1_144600MLS006011369SCHEMBL8478100DTXSID50275620QJ259R782XAKOS015907069AC-15489
Database identifiers
- CAS
95885-13-5- PubChem CID
- 56973
- DTXSID
DTXSID50275620- UNII
- QJ259R782X
- EC Number
- 414-470-3
- Nikkaji
- J1.628.511K
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 53.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Melting point
- 136 · 136-140°C
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 8.98 · 8.98±0.20(Predicted)
- color
- White to Off-White
- CAS DataBase Reference
- 95885 · 95885-13-5(CAS DataBase Reference)
- NCI Dictionary of Cancer Terms
- EPT
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H412
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P273-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationREACH registered substance: NEFAZADONE II (EC: 414-470-3)
Hazard Classes and Categories
Acute toxicity - category 4
Acute Tox. 4 *
Safety data
- hs_code
- 29147000
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H412
- REACH Registrations
- Inactive
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P273-P501
Chemistry & industry
Applications
Uses4-(2-Phenoxyethyl)-5-ethyl-1,2,4-triazol-3-one is used as a reagent to synthesize Nefazodone (N389100), a 5HT2-receptor antagonist and a serotonin selective reuptake inhibitor used to treat depression.
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Related reactions
3 records
Compound notes
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