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Cas Database |
| Name |
2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one |
EINECS | 278-009-6 |
| CAS No. | 74853-07-9 | Density | 1.3g/cm3 |
| PSA | 66.39000 | LogP | 2.02580 |
| Solubility | N/A | Melting Point |
270-277°C (dec.) |
| Formula | C19H21N5O2 | Boiling Point | N/A |
| Molecular Weight | 351.408 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Posaconazole inter-5;4-[4-[4-(4-Methoxyphenyl)piperazino]phenyl]-3,4-dihydro-2H-1,2,4-triazole-3-one;2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one; |
Article Data | 8 |
2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one Synthetic route
- 3473-63-0
formamidine acetic acid
- 74852-89-4
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| for 3h; Reflux; | 86% |
| In N,N-dimethyl-formamide at 130℃; for 3h; | 85% |
| With acetic acid In N,N-dimethyl-formamide at 80℃; | |
| With acetic acid In N,N-dimethyl-formamide at 130℃; for 3h; Inert atmosphere; |
- 6313-33-3
formamidine hydrochloride
- 74852-89-4
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| With sodium acetate In butan-1-ol | 28% |
- 74852-89-4
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide
- 143-37-3
acetamidine
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 160℃; for 2h; | 28% |
- 38212-30-5
1-(4-methoxyphenyl)piperazine
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 67 percent / K2CO3 / dimethylsulfoxide / 120 °C 2: 74 percent / H2, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating 3: 61 percent / pyridine / CHCl3 / 3 h 4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 5: 28 percent / NaOAc / butan-1-ol View Scheme |
- 100-00-5
4-chlorobenzonitrile
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 67 percent / K2CO3 / dimethylsulfoxide / 120 °C 2: 74 percent / H2, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating 3: 61 percent / pyridine / CHCl3 / 3 h 4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 5: 28 percent / NaOAc / butan-1-ol View Scheme |
- 74852-62-3
4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenylamine
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 61 percent / pyridine / CHCl3 / 3 h 2: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 3: 28 percent / NaOAc / butan-1-ol View Scheme |
- 74852-61-2
1-(4-methoxyphenyl)-4-(4-nitrophenyl)-piperazine
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 74 percent / H2, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating 2: 61 percent / pyridine / CHCl3 / 3 h 3: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 4: 28 percent / NaOAc / butan-1-ol View Scheme |
- 74853-06-8
phenyl (4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)carbamate
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 2: 28 percent / NaOAc / butan-1-ol View Scheme |
- 108-20-3
di-isopropyl ether
- 3473-63-0
formamidine acetic acid
- 108-10-1
4-methyl-2-pentanone
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| With dimethyl sulfoxide |
- 539-74-2
Ethyl 3-bromopropionate
- 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one
| Conditions | Yield |
|---|---|
| Stage #1: Ethyl 3-bromopropionate With caesium carbonate In dimethyl sulfoxide at 20℃; for 0.5h; Inert atmosphere; Stage #2: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one In dimethyl sulfoxide at 90℃; for 12h; Inert atmosphere; | 100% |
2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one Specification
The 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one with cas registry number of 74853-07-9, has the systematic name of 4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one. And its IUPAC named is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one.
Physical properties about this chemical are: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.07; (4)ACD/LogD (pH 7.4): 0.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.02; (7)ACD/KOC (pH 5.5): 7.04; (8)ACD/KOC (pH 7.4): 73.86; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.62 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 99.94 cm3; (15)Molar Volume: 269 cm3; (16)Polarizability: 39.62×10-24cm3; (17)Surface Tension: 53.6 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N/N=C\N1c4ccc(N3CCN(c2ccc(OC)cc2)CC3)cc4;
(2)InChI: InChI=1/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25);
(3)InChIKey: SEHQVBVJJRRRSG-UHFFFAOYAE;
(4)Std. InChI: InChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25);
(5)Std. InChIKey: SEHQVBVJJRRRSG-UHFFFAOYSA-N
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