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[ CAS No. 3179-31-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3179-31-5
Chemical Structure| 3179-31-5
Structure of 3179-31-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3179-31-5 ]

CAS No. :3179-31-5 MDL No. :MFCD00005229
Formula : C2H3N3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :AFBBKYQYNPNMAT-UHFFFAOYSA-N
M.W : 101.13 Pubchem ID :2723802
Synonyms :
Chemical Name :1H-1,2,4-Triazole-3-thiol

Calculated chemistry of [ 3179-31-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.63
TPSA : 80.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.24
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.09
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 0.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.38
Solubility : 4.22 mg/ml ; 0.0417 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 1.9 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.9
Solubility : 12.8 mg/ml ; 0.127 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3179-31-5 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3179-31-5 ]

* 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 [ 3179-31-5 ]

[ 3179-31-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 3034-48-8 ]
  • [ 3179-31-5 ]
  • [ 79134-06-8 ]
  • 2
  • [ 13421-00-6 ]
  • [ 3179-31-5 ]
  • 7-chloro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-one [ No CAS ]
  • 3
  • [ 19230-50-3 ]
  • [ 3179-31-5 ]
  • 7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-one [ No CAS ]
  • 4
  • [ 13421-00-6 ]
  • [ 3179-31-5 ]
  • 7-chloro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With potassium carbonate; In N,N,N,N,N,N-hexamethylphosphoric triamide; at 80℃; for 24h;Sealed tube; Schlenk technique; Schlenk reaction tube, <strong>[13421-00-6]5-chloro-2-iodo<strong>[13421-00-6]benzoic acid</strong></strong> (0.5 mmol), 3-mercapto 1,2,4-triazole (0.5 mmol), potassium carbonate (0.1 mmol) and HMPA 2 mL). The reaction tube was sealed and reacted at 80 C for 24 hours under an air atmosphere. After completion of the reaction, acetic acid (1 ml) was added, stirred at room temperature for 1 hour, then extracted twice with methylene chloride. The organic layer was washed three times with saturated brine. The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure. And purified by column chromatography to obtain product 3. The structure and characterization data are as follows
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