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CAS No. : | 244022-63-7 | MDL No. : | MFCD01310810 |
Formula : | C7H6F2N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DYVVBJWZTNZTBQ-UHFFFAOYSA-N |
M.W : | 172.13 | Pubchem ID : | 2736924 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 37.25 |
TPSA : | 55.12 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 1.3 |
Log Po/w (XLOGP3) : | 0.65 |
Log Po/w (WLOGP) : | 1.41 |
Log Po/w (MLOGP) : | 1.99 |
Log Po/w (SILICOS-IT) : | 1.06 |
Consensus Log Po/w : | 1.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.55 |
Solubility : | 4.8 mg/ml ; 0.0279 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.38 |
Solubility : | 7.12 mg/ml ; 0.0414 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.439 mg/ml ; 0.00255 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.17 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | Stage #1: 3,5-difluorobenzoic acid hydrazide; methyl thioisocyanate In isopropyl alcohol at 70℃; Stage #2: With water; sodium hydrogencarbonate at 70℃; for 2h; | 35.a Example 35 3- (3, 5-difluorophenyl)-4-methyl-5- (methylsulfonyl)-4H-1, 2,4-triazole; a) 5- (3, 5-difluorophenyl) -4-methyl-2, 4-dihydro-3H-1, 2,4-triazole-3-thione 3,5-difluorobenzohydrazide (5 g, 29 mol) and methyl isothiocyanate (2.1 g, 29 mmol) were mixed in 2-propanol (100 ml) and heated to 70 °C o. n. The reaction was cooled to r. t. and the formed precipitate was filtered off. H20 (100 mL) and NaHCO3 (4 g, 48 mmol) were added to the solid and the mixture was heated to 70 °C for 2h. The reaction mixture was cooled to r. t., acidified with concentrated HC1 and the title compound, 6.4 g (97%), was collected by filtration. LC-MS (M++1) : 228 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 18% 2: 9% | With pyridine for 24h; Heating / reflux; | 840; 876 Example 840 3-(3,5-difluorophenyl)-4-methyl-5-(methylthio)-4H-1,2,4-triazole The title compound was obtained as a byproduct in the synthesis of 5-(3,5-difluorophenyl)-N,4-dimethyl-4H-1,2,4-triazol-3-amine. 1H NMR (DMSO-D6): 2.66 (s, 3 H) 3.60 (s, 3 H) 7.43-7.52 (m, 3 H). MS (M++1) 242. ; Example 876 5-(3,5-difluorophenyl)-N,4-dimethyl-4H-1,2,4-triazol-3-amine To a solution of methyl N,N'-dimethylimidothiocarbamate hydroiodide (5.0 g, 20.3 mmol) in pyridine (30 ml) was added 3,5-difluorobenzohydrazide (3.5 g, 20.3 mmol) and the mixture was heated to reflux for 24 h. After cooling to r.t. the reaction mixture was poured into ice/H2O, the formed precipitate was removed via filtration. The filtrate was extracted with CHCl3, the organic phase was dried and concentrated. The residue was washed with Et2O and then purified by column chromatography using CHCl3:MeOH=99:1 to 10:1. The title compound was obtained (0.83 g, 18%) together with 3-(3,5-difluorophenyl)-4-methyl-5-(methylthio)-4H-1,2,4-triazole (0.44 g, 9%) as a byproduct. 1H NMR (DMSO-D6): 2.83 (d, 3 H) 3.41 (s, 3 H) 6.20 (d, 1 H) 7.35 (m, 3 H), MS (M++1) 225. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
157 3,5-Difluoro-benzoic acid hydrazide EXAMPLE 157 3,5-Difluoro-benzoic acid hydrazide Following the general method of example 146, 3,5-difluoro-benzoic acid was converted to the title compound as a white foam. MS: m/e=172 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In tetrahydrofuran at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine hydrate In ethanol at 80℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride / ethanol; water / 18 h / 20 °C / Inert atmosphere 2: 2,2'-azobis(isobutyronitrile); thiophenol / benzene / 18 h / 80 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride / ethanol; water / 18 h / 20 °C / Inert atmosphere 2: 2,2'-azobis(isobutyronitrile); thiophenol / benzene / 18 h / 80 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride / ethanol; water / 18 h / 20 °C / Inert atmosphere 2: 2,2'-azobis(isobutyronitrile); thiophenol / benzene / 18 h / 80 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride / ethanol; water / 18 h / 20 °C / Inert atmosphere 2: 2,2'-azobis(isobutyronitrile); thiophenol / benzene / 18 h / 80 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With hydrogenchloride In ethanol; water at 20℃; for 18h; Inert atmosphere; |
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