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[ CAS No. 71347-59-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 71347-59-6
Chemical Structure| 71347-59-6
Chemical Structure| 71347-59-6
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Product Details of [ 71347-59-6 ]

CAS No. :71347-59-6 MDL No. :MFCD17677093
Formula : C9H8FN5 Boiling Point : -
Linear Structure Formula :- InChI Key :FSBQFNJWWOCMJL-UHFFFAOYSA-N
M.W : 205.19 Pubchem ID :21315218
Synonyms :

Calculated chemistry of [ 71347-59-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.43
TPSA : 76.72 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.55 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -1.71
Solubility : 3.98 mg/ml ; 0.0194 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0344 mg/ml ; 0.000168 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 71347-59-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 71347-59-6 ]

* 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.

  • Downstream synthetic route of [ 71347-59-6 ]

[ 71347-59-6 ] Synthesis Path-Downstream   1~35

  • 1
  • [ 71347-59-6 ]
  • [ 122-51-0 ]
  • [ 71347-57-4 ]
YieldReaction ConditionsOperation in experiment
A mixture of 3.09 g. of <strong>[71347-59-6]3-hydrazino-6-(p-fluorophenyl)-1,2,4-triazine</strong> and 35 ml. of ethyl orthoformate is refluxed for 2 hours, cooled and poured into hexane. The solid is collected and washed with ethanol giving the desired product as a brown solid, m.p. 231-235 C.
  • 2
  • [ 71347-59-6 ]
  • [ 58924-88-2 ]
  • [ 71347-60-9 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 13 6-(p-Fluorophenyl)-3-methyl-1,2,4-triazolo[4,3-b]-1,2,4-triazine A mixture of 3.09 g. of <strong>[71347-59-6]3-hydrazino-6-(p-fluorophenyl)-1,2,4-triazine</strong> and 35 ml. of ethyl orthoacetate is refluxed for 4 hours, cooled, poured into hexane and the solid is collected, and washed with ethanol giving the desired product as a brown solid, m.p. 147-150 C.
  • 3
  • 3-chloro-6-(p-fluorophenyl)-1,2,4-triazine [ No CAS ]
  • [ 71347-59-6 ]
YieldReaction ConditionsOperation in experiment
91.9% With pyridine; hydrazine; at 0 - 65℃; for 0.5h; Hydrazine hydrate (0.28 mL, 0.0057 mol) was added to a suspension of 3-chloro-6-(4-fluorophenyl)-1,2,4-triazine (400 mg, 0.002 mol) in pyridine (4 mL) at 0 C. and stirred at 0 C. until a precipitate formed. The mixture was then heated at 65 C. for 30 min. The solvent was evaporated under reduced pressure. The residue was triturated with water, filtered, and washed with water. The crystalline solid was collected and dried under high vacuum to give the desired product (360 mg, 91.9%). Analytical LCMS: (M+H)+=206.1.
With hydrazine hydrate; In pyridine; A solution of 9.8 g. of 3-chloro-6-(p-fluorophenyl)-1,2,4-triazine in 125 ml. of pyridine is cooled to 0 C. and 15 ml. of hydrazine hydrate is added. The mixture is stirred at room temperature for one hour and then poured into icewater. The solid is recovered by filtration and washed with ethanol, giving 3-hydrazino-6-(p-fluorophenyl)-1,2,4-triazine as an orange solid.
  • 4
  • [ 71347-59-6 ]
  • [ 71347-60-9 ]
  • 5
  • [ 71347-59-6 ]
  • [ 156-38-7 ]
  • 4-((6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)phenol [ No CAS ]
  • 6
  • [ 71347-59-6 ]
  • [ 156-38-7 ]
  • C17H14FN5O2 [ No CAS ]
  • 7
  • [ 71347-59-6 ]
  • [ 64-19-7 ]
  • C11H10FN5O [ No CAS ]
  • 8
  • [ 104-01-8 ]
  • [ 71347-59-6 ]
  • [ 1399857-70-5 ]
  • 9
  • [ 104-01-8 ]
  • [ 71347-59-6 ]
  • C18H16FN5O2 [ No CAS ]
  • 10
  • [ 71347-59-6 ]
  • [ 405-50-5 ]
  • C17H13F2N5O [ No CAS ]
  • 11
  • [ 71347-59-6 ]
  • [ 405-50-5 ]
  • [ 1399857-71-6 ]
  • 12
  • [ 71347-59-6 ]
  • [ 33697-81-3 ]
  • C17H13ClFN5O2 [ No CAS ]
  • 13
  • [ 71347-59-6 ]
  • [ 33697-81-3 ]
  • [ 1399857-72-7 ]
  • 14
  • [ 45965-36-4 ]
  • [ 71347-59-6 ]
  • C16H13FN6O2 [ No CAS ]
  • 15
  • [ 45965-36-4 ]
  • [ 71347-59-6 ]
  • [ 1399857-73-8 ]
  • 16
  • [ 86649-57-2 ]
  • [ 71347-59-6 ]
  • [ 1399857-74-9 ]
  • 17
  • [ 86649-57-2 ]
  • [ 71347-59-6 ]
  • C16H13FN6O2 [ No CAS ]
  • 18
  • [ 71347-59-6 ]
  • [ 1399857-67-0 ]
  • [ 1399857-75-0 ]
  • 19
  • [ 71347-59-6 ]
  • [ 1399857-67-0 ]
  • C18H13FN6O2S [ No CAS ]
  • 20
  • [ 71347-59-6 ]
  • [ 1399857-68-1 ]
  • C16H12FN9OS [ No CAS ]
  • 21
  • [ 71347-59-6 ]
  • [ 1399857-69-2 ]
  • [ 1399857-77-2 ]
  • 22
  • [ 71347-59-6 ]
  • [ 1399857-69-2 ]
  • C16H15FN8O2S2 [ No CAS ]
  • 23
  • [ 71347-59-6 ]
  • [ 5622-34-4 ]
  • [ 1399857-78-3 ]
  • 24
  • [ 71347-59-6 ]
  • [ 5622-34-4 ]
  • C20H15FN6O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate; In tetrahydrofuran; at 20℃; for 1.0h; General procedure: Step 5: 3-hydrazino-6-phenyl-1,2,4-triazine (VII-1) 1.81 g of 3-methylsulfinyl-6-phenyl-1,2,4-triazine (VI -1) and 30 ml of tetrahydrofuran were added to a 100 ml round bottomed flask and 2 ml of a 85% solution of hydrazine hydrate was added dropwise therein. The mixture was stirred at room temperature for 1 hour and treated under reduced pressure to remove the solvent, then the residue was washed with water and dried to give a yellow solid VII-1 (1.31 g, yield 84.7%). 1H-NMR (300Hz, DMSO-d6) δ: 8.85 (s, 2H), 8.01 (d, J = 8.1 Hz, 2H), 7.42-7.49 (m, 3H), 4.43 (s, 2H).
  • 26
  • [ 71347-59-6 ]
  • 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline [ No CAS ]
  • 27
  • [ 71347-59-6 ]
  • 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline [ No CAS ]
  • [ 71347-60-9 ]
  • 28
  • [ 71347-59-6 ]
  • 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline [ No CAS ]
  • (6‑(4‑fluorophenyl)‑[1,2,4]triazolo[4,3‑b][1,2,4]triazin‑3‑yl)(quinolin‑6‑yl)methanone [ No CAS ]
  • 29
  • [ 71347-59-6 ]
  • (6‑(4‑fluorophenyl)‑[1,2,4]triazolo[4,3‑b][1,2,4]triazin‑3‑yl)(quinolin‑6‑yl)methanone [ No CAS ]
  • 30
  • [ 71347-59-6 ]
  • [ 1093341-40-2 ]
  • 2,2-difluoro-N'-(6-(4-fluorophenyl)-1,2,4-triazin-3-yl)-2-(quinolin-6-yl)acetohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 12.0h; General procedure: A mixture of 52 (100 mg, 0.534 mmol), 2-(quinolin-6-yl)acetic acid (100 mg, 0.534 mmol), HOBT (80 mg, 0.588 mmol), EDCI (58 mg, 0.694 mmol), DIPEA (207 mg, 1.603 mmol), and DMF (2.5 mL) was stirred at room temperature for 12 h. The reaction mixture was concentrated in vacuo, the residue was treated with 2 mL of MeOH, and filtered.
  • 31
  • 2,2-difluoro-N'-(6-(4-fluorophenyl)-1,2,4-triazin-3-yl)-2-(quinolin-6-yl)acetohydrazide [ No CAS ]
  • [ 71347-59-6 ]
  • 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline [ No CAS ]
  • 32
  • [ 23448-88-6 ]
  • [ 71347-59-6 ]
  • 33
  • [ 71347-59-6 ]
  • C12H9F2NO2 [ No CAS ]
  • C21H15F3N6O [ No CAS ]
  • 34
  • [ 71347-59-6 ]
  • C12H9F2NO2 [ No CAS ]
  • 6‑(difluoro(6‑(4‑fluorophenyl)‑[1,2,4]triazolo[4,3‑b][1,2,4]triazin‑3‑yl)methyl)‑2‑methylquinoline [ No CAS ]
  • 35
  • [ 71347-59-6 ]
  • [ 1399857-68-1 ]
  • [ 1399857-76-1 ]
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