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[ CAS No. 138417-35-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 138417-35-3
Chemical Structure| 138417-35-3
Chemical Structure| 138417-35-3
Structure of 138417-35-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 138417-35-3 ]

CAS No. :138417-35-3 MDL No. :MFCD01940414
Formula : C9H8FN3S Boiling Point : -
Linear Structure Formula :- InChI Key :APKMKRLELRQWEB-UHFFFAOYSA-N
M.W : 209.24 Pubchem ID :975168
Synonyms :

Calculated chemistry of [ 138417-35-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.93
TPSA : 69.51 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.413 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.377 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0961 mg/ml ; 0.000459 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 138417-35-3 ]

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:

Application In Synthesis of [ 138417-35-3 ]

* 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 [ 138417-35-3 ]

[ 138417-35-3 ] Synthesis Path-Downstream   1~9

  • 2
  • [ 138417-35-3 ]
  • [ 74-88-4 ]
  • 3-(4-fluorophenyl)-4-methyl-5-methylthio-4H-1,2,4-triazole [ No CAS ]
  • 3
  • [ 957-68-6 ]
  • [ 138417-35-3 ]
  • [ 177713-74-5 ]
  • 4
  • [ 403-43-0 ]
  • [ 138417-35-3 ]
  • 5
  • [ 138417-35-3 ]
  • [ 695812-65-8 ]
  • 6
  • [ 138417-35-3 ]
  • (6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-3-[5-(4-fluoro-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester [ No CAS ]
  • 7
  • [ 456-06-4 ]
  • [ 138417-35-3 ]
  • 8
  • [ 456-06-4 ]
  • [ 556-61-6 ]
  • [ 138417-35-3 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 4-fluorobenzoyl hydrazide; methyl thioisocyanate In ethanol at 80℃; for 3h; Stage #2: With sodium hydroxide at 100℃; for 4h;
  • 9
  • (-)-menthyl chloroacetate [ No CAS ]
  • [ 138417-35-3 ]
  • (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl-2-((5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
60.1% Stage #1: 5-(4-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione With sodium acetate In ethanol; water at 45℃; for 2h; Stage #2: (-)-menthyl chloroacetate In ethanol; water at 80℃; for 6h; 3.3. General Procedure of Menthol-Based 1,2,4-Triazole-thioether Compounds (5a-5w) General procedure: Intermediate 4 was prepared according to a method described in the literature [40]. The intermediate 4 (2.0 mmol) and sodium acetate trihydrate (0.27 g, 2.0 mmol) were dissolved in 15 mL mixed solvent of ethanol and water (ethanol/water 2:1, v/v). Then, the mixture was stirred at 45 °C for 2 h. Afterwards, a solution of menthyl chloroacetate 2 (0.46 g, 2.0 mmol) in 5 mL EtOH was slowly added to the mixture and continuously refluxed at 80 °C for 6 h. Upon completion of the reaction, the mixture was concentrated in vacuum. Then, the crude product was poured into saturated sodium bicarbonate solution, and the mixture was extracted with dichloromethane (3 20 mL). The organic layer was washed with saturated NaCl solution three times, dried over anhydrous sodium sulfate, and purified by silica gel column chromatography (petroleum ether/ethyl acetate 3:1, v/v) to afford the target compounds 5a-5w in yields of 50% to 76%.
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