CAS No.95885-13-5,5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	95885-13-5
Name:	5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one
Article Data:	2

Formula:	C₁₂H₁₅N₃O₂
Molecular Weight:	233.27
Synonyms:	95885-13-5;5-ETHYL-2,4-DIHYDRO-4-(2-PHENOXYETHYL)-3H-1,2,4-TRIAZOL-3-ONE;5-ETHYL-4-(2-PHENOXYETHYL)-1,2,4-TRIAZOL-3-ONE;3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one;5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazole-3-one (EPT);3-Ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5(4H)-one;EC 414-470-3;3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one;5-Ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3-one;5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3h-1,2,4-triazole-3-one;Oprea1_144600;MLS006011369;SCHEMBL8478100;DTXSID50275620;AKOS015907069;AC-15489;AS-71288;SMR004703204;CS-0335854;FT-0642314;4-(2-Phenoxyethyl)-5-ethyl-1,2,4-triazol-3-one;J-517472;5-Ethyl-4-(2-phenoxyethyl)-4H-1,2,4-triazol-3-ol;5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one;4-(2-Phenoxyethyl)-5-ethyl-2H-1,2,4-triazole-3(4H)-one;5-ethyl-4(2-phenoxyethyl)-2,4-dihydro-1,2,4-triazole-3-one;5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one, AldrichCPR;5-ethyl-4-(2-phenoxyethyl)-2h-1,2,4-triazole-3(4h)-one;5-Ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
EINECS:	414-470-3
Density:	1.21 g/cm³
Melting Point:	136-140 °C
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26-36/37/39
PSA:	59.91000
LogP:	1.21280

Synthetic route

: 95885-12-4
1-propionyl-4-(2-phenoxyethyl)semicarbazide

: 95885-13-5
5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one

Conditions

Conditions	Yield
With potassium hydroxide In water at 95 - 96℃; for 0.666667h;	64%
With potassium hydroxide In hydrogenchloride; water

: 99153-70-5, 103965-97-5, 103965-98-6
methyl <1-<(2-phenoxyethyl)amino>propylidene>hydrazinecarboxylate hydrochloride

: 95885-13-5
5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one

Conditions

Conditions	Yield
With sodium hydroxide 1) water-methylene chloride, 2) xylene, reflux, 2.5 h; Yield given. Multistep reaction;

: 4747-92-6
2-phenoxyethylisocyanate

: 95885-13-5
5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: toluene / 0.25 h / ice bath 2: 64 percent / KOH / H2O / 0.67 h / 95 - 96 °C View Scheme

: 99153-71-6
N-(2-phenoxyethyl)propionamide

: 95885-13-5
5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: phosgene, imidazole / CH2Cl2 / 2.5 h / 25 °C 2: CH2Cl2 / 16 h / 25 °C 3: 1) 50percent aq. NaOH / 1) water-methylene chloride, 2) xylene, reflux, 2.5 h View Scheme

: N-(2-Phenoxy-ethyl)-propionimidoyl chloride; hydrochloride

: 95885-13-5
5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: CH2Cl2 / 16 h / 25 °C 2: 1) 50percent aq. NaOH / 1) water-methylene chloride, 2) xylene, reflux, 2.5 h View Scheme

: 103965-96-4
3-phenoxypropionyl hydrazide hydrochloride

: 95885-13-5
5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1) NaNO2, aq.HCl / 1) water, toluene, ice- bath, 20 min, 2) toluene, steam bath 2: toluene / 0.25 h / ice bath 3: 64 percent / KOH / H2O / 0.67 h / 95 - 96 °C View Scheme

: 95885-13-5
5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one

: 52605-52-4
1-(3-chloropropyl)-4-(3-chlorophenyl)piperazine hydrochloride

: 83366-66-9
nefazadone

Conditions

Conditions	Yield
With sodium hydroxide In isopropyl alcohol for 7h; Heating;	84%

: 95885-13-5
5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one

: 52605-52-4
1-(3-chloropropyl)-4-(3-chlorophenyl)piperazine hydrochloride

: 82752-99-6
BMY 13754

Conditions

Conditions	Yield
With hydrogenchloride; sodium hydroxide In dichloromethane; isopropyl alcohol	62.5%

: chloropropanol

: 95885-13-5
5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one

: 95884-50-7
BMS-183562

Conditions

Conditions	Yield
With potassium carbonate In water; acetonitrile

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Specification

The 5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one, with the CAS registry number 95885-13-5, is also known as 3-Ethyl-4-(2-phenoxyethyl)-1,2,4-triazolin-5-one. It belongs to the product category of Intermediate of nefazodone HCl. This chemical's molecular formula is C₁₂H₁₅N₃O₂ and molecular weight is 233.27. What's more, its IUPAC name is 5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one.

Physical properties of 5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.66; (4)ACD/BCF (pH 5.5): 1.87; (5)ACD/BCF (pH 7.4): 1.85; (6)ACD/KOC (pH 5.5): 54.26; (7)ACD/KOC (pH 7.4): 53.67; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 45.14 Å²; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 64.86 cm³; (14)Molar Volume: 191.9 cm³; (15)Surface Tension: 45.7 dyne/cm; (16)Density: 1.21 g/cm³.

Preparation: this chemical can be prepared by 1-propionyl-4-(2-phenoxyethyl)semicarbazide at the temperature of 95 - 96 °C. This reaction will need reagent KOH and solvent H₂O with the reaction time of 40 min. The yield is about 64%.

Uses of 5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one: it can be used to produce 2-{3-[4-(3-chloro-phenyl)-πperazin-1-yl]-propyl}-5-ethyl-4-(2-phenoxy-ethyl)-2,4-dihydro-[1,2,4]triazol-3-one by heating. It will need reagent 50% aq. NaOH and solvent propan-2-ol with the reaction time of 7 hours. The yield is about 84%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(\C(=N/N1)CC)CCOc2ccccc2
(2)InChI: InChI=1S/C12H15N3O2/c1-2-11-13-14-12(16)15(11)8-9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
(3)InChIKey: STUGRPIYVZOYAH-UHFFFAOYSA-N