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Chemistry
Heterocyclic Building Blocks
Triazoles
3-Methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Triazoles
Aryls Amides

[ CAS No. 1010-54-4 ]

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1010-54-4
Chemical Structure| 1010-54-4
Structure of 1010-54-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1010-54-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1010-54-4 ]

SDS Specification
Alternatived Products of [ 1010-54-4 ]

Product Details of [ 1010-54-4 ]

CAS No. :1010-54-4 MDL No. :MFCD03787260
Formula : C9H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :CCPJMTJIFZSNOH-UHFFFAOYSA-N
M.W :175.19 Pubchem ID :3845230
Synonyms :

Calculated chemistry of [ 1010-54-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.15
TPSA : 50.68 Ų

Pharmacokinetics

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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.48 mg/ml ; 0.00847 mol/l
Class : Soluble
Log S (Ali) : -1.58
Solubility : 4.6 mg/ml ; 0.0263 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.25 mg/ml ; 0.00143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 1010-54-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1010-54-4 ]

* 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 [ 1010-54-4 ]

[ 1010-54-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 78-39-7 ]
  • [ 537-47-3 ]
  • [ 1010-54-4 ]
YieldReaction ConditionsOperation in experiment
With ammonium sulfate; formic acid; 1,1,1,3,3,3-hexamethyl-disilazane 1) 3 deg C, 1 h, 2) reflux, 5 h; Yield given. Multistep reaction;
Reference： [1]Hrebabecky, Hubert; Beranek, Jiri [Collection of Czechoslovak Chemical Communications, 1985, vol. 50, # 2, p. 779 - 788]
YieldReaction ConditionsOperation in experiment
Hydrolyse mit 51.6percentH2SO4;
Rk.mit Me2SO4/n-NaOH/50grad: 2,3-Dimethyl-und 1,3-Dimethyl-4-phenyl-1,2,4-triazol-5-on;
YieldReaction ConditionsOperation in experiment
N-Phenyl-N'-ureido-acetamidin, sd.10percent NaOH (1h);
(yield)80-90percent;
N-Phenyl-N'-ureido-acetamidin, Δ (bis zum F.);
(yield)70-80percent;
1-Acetyl-4-phenyl-semicarbazid, 2percent KOH (30 min Kochen);
(yield)65percent;
4-Phenyl-1-acetyl-semicarbazid, sd.4n-NaOH;
(yield)77percent;
Acetanilid-carbethoxyamidrazon (C6H5-NH-CMe=N-NH-CO2Et), sd.2n-NaOH;
(yield)gut;
Ethylacetat-carbethoxyhydrazon (MeC(OEt)=N-NH-CO2Et): 1) Anilin/120-150grad 2) sd.2n-NaOH;
(yield)70percent;
N-Phenylthioacetamid, Hydrazincarbonsaeureethylester (140-150grad);
Isoacetanilid-O-methylether, Hydrazincarbonsaeure-ethylester (5h 150grad); in geringer Menge;
aus alkalischer Behandlung von 1e;
Acetamid-hydrazon-hydrochlorid, Phenylisocyanat (1h, 140grad, dann 4h, 220grad);
(yield)35.0percent;
5-Methyl-2-anilino-1,3,4-oxadiazol, N2H4*H2O;
(yield)9.5percent;

  • 4
  • [ 62-53-3 ]
  • [ 1010-54-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride
Reference： [1]Gehlen; Benatzky [Justus Liebigs Annalen der Chemie, 1958, vol. 615, p. 60,63]
  • 5
  • [ 6294-89-9 ]
  • [ 78-39-7 ]
  • [ 62-53-3 ]
  • [ 1010-54-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: hydrazinecarboxylic acid methyl ester; Triethyl orthoacetate; aniline With toluene-4-sulfonic acid In isopropyl methanesulfonate for 24h; Heating / reflux; Stage #2: With sodium methylate In isopropyl methanesulfonate at 20℃; for 72h; Heating / reflux; Stage #3: With acetic acid In isopropyl methanesulfonate; water a a.Aniline (74.5 g, 0.8 mol), methyl carbazate (79.26 g, 0.88 mol), p-toluenesulfonic acid(2g), and triethyl orthoacetate (161.4 mL, 0.88 mol) were combined in IMS (800 mL) and heated at reflux for 1 day. The solution was cooled to room temperature and NaOCH3 (43.22 g, 0.8 mol) was added. This was then heated at reflux for 3 days, and then the solvent was removed. Water was added (1.2 L), and the pH was adjusted to 5 with acetic acid. The precipitate was collected, washed with water and dried to afford the target compound (68 g).
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2007/18941, 2007, A2 Location in patent: Page/Page column 46
  • 6
  • [ 1010-54-4 ]
  • [ 74852-86-1 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; nitric acid at 0 - 20℃; for 0.5h; b The product from step a (26 g, 0.1484 mol) was added in portions to H2SO4 (169 mL) chilled to 2 - 5 0C. After the material had dissolved, nitric acid (165 mL) was added slowly. Upon completion of the addition, the reaction was stirred for 10 minutes in the ice bath, and then 20 minutes at room temperature. The reaction mixture was poured cautiously onto 600 g of ice diluted with some water. The precipitate was filtered and recrystallized from IMS to give the desired material (17.23 g).
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2007/18941, 2007, A2 Location in patent: Page/Page column 46

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