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[ CAS No. 41253-21-8 ] {[proInfo.proName]}

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Chemical Structure| 41253-21-8
Chemical Structure| 41253-21-8
Structure of 41253-21-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 41253-21-8 ]

CAS No. :41253-21-8 MDL No. :MFCD00044437
Formula : C2H2N3Na Boiling Point : -
Linear Structure Formula :- InChI Key :NVMNEWNGLGACBB-UHFFFAOYSA-N
M.W : 91.05 Pubchem ID :4649906
Synonyms :
s-Triazole sodium;Pyrrodiazole sodium
Chemical Name :Sodium 1,2,4-triazol-1-ide

Calculated chemistry of [ 41253-21-8 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 15.35
TPSA : 38.67 Ų

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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.38
Log Po/w (XLOGP3) : -0.01
Log Po/w (WLOGP) : -0.57
Log Po/w (MLOGP) : -1.1
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : -1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 8.8 mg/ml ; 0.0966 mol/l
Class : Very soluble
Log S (Ali) : -0.35
Solubility : 40.4 mg/ml ; 0.444 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 17.5 mg/ml ; 0.193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 41253-21-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 41253-21-8 ]

* 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.

  • Upstream synthesis route of [ 41253-21-8 ]
  • Downstream synthetic route of [ 41253-21-8 ]

[ 41253-21-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 288-88-0 ]
  • [ 41253-21-8 ]
YieldReaction ConditionsOperation in experiment
98% With sodium methylate In methanol for 4 h; Heating / reflux [0061] Catalyst 1: Sodium 1,2,4-triazolate [0062] A three-necked-flask stirring apparatus with mechanical stirrer, internal thermometer and reflux condenser was charged under dry nitrogen with 200 ml of dry methanol and 45 ml of a 30percent strength methanolic solution of sodium methoxide, corresponding to 0.25 mol of sodium methoxide. 17.4 g (0.25 mol) of 1,2,4-triazole was added thereto in portions at room temperature. After the end of addition of the 1,2,4-triazole the reaction mixture was stirred at reflux temperature for 4 h. The solvent was subsequently distilled off under reduced pressure and the oily residue which remained was admixed at room temperature with 200 ml of methylene chloride. The mixture was stirred at room temperature for 15 min and the precipitated solid product was filtered off. This gave 22.5 g of sodium 1,2-4-triazolate (yield: 98percent of theory) in the form of a colourless powder. The product was pure according to its 1H-NMR spectrum and free of the 1,2,4-triazole used.
Reference: [1] Liebigs Annalen der Chemie, 1994, # 2, p. 145 - 150
[2] Patent: US2004/49028, 2004, A1, . Location in patent: Page 5
[3] Chemistry of Heterocyclic Compounds, 1998, vol. 34, # 2, p. 252 - 253
[4] Journal of the American Chemical Society, 1927, vol. 49, p. 1999
[5] Patent: WO2005/105762, 2005, A1, . Location in patent: Page/Page column 8; 9-10
[6] Patent: US2003/13872, 2003, A1,
[7] Patent: WO2006/108155, 2006, A2, . Location in patent: Page/Page column 16-17
[8] Patent: US2010/143455, 2010, A1, . Location in patent: Page/Page column 9-10
[9] Patent: WO2006/137083, 2006, A1, . Location in patent: Abstract
[10] Patent: US2003/236419, 2003, A1, . Location in patent: Page 10
  • 2
  • [ 288-88-0 ]
  • [ 41253-21-8 ]
Reference: [1] Patent: US4421758, 1983, A,
  • 3
  • [ 288-88-0 ]
  • [ 872-50-4 ]
  • [ 41253-21-8 ]
Reference: [1] Patent: EP2719695, 2014, A1, . Location in patent: Page/Page column
  • 4
  • [ 951-78-0 ]
  • [ 141-52-6 ]
  • [ 41253-21-8 ]
  • [ 66656-44-8 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 7, p. 1671 - 1675
  • 5
  • [ 141-52-6 ]
  • [ 80991-41-9 ]
  • [ 41253-21-8 ]
  • [ 59495-22-6 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 7, p. 1671 - 1675
  • 6
  • [ 120511-84-4 ]
  • [ 41253-21-8 ]
  • [ 120511-72-0 ]
  • [ 120511-92-4 ]
  • [ 120511-73-1 ]
Reference: [1] Patent: WO2009/10991, 2009, A2, . Location in patent: Page/Page column 9; 10; 11; 11-12; 12; 13
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