CID 136727

Base Information

• Chemical Name: CID 136727
• CAS No.: 930-63-2
• Molecular Formula: C3H5 N3 O
• Molecular Weight: 99.0922
• Mol file: 930-63-2.mol

Synonyms:

Chemical Property of CID 136727

Chemical Property:

• Melting Point: 240-246 °C
• Boiling Point: °Cat760mmHg
• PKA: 8.86±0.20(Predicted)
• Flash Point: °C
• PSA: 61.80000
• Density: 1.58g/cm³
• LogP: -0.18130
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 99.043261792
• Heavy Atom Count: 7
• Complexity: 128

Purity/Quality:

95% ^*data from raw suppliers

1,2-Dihydro-5-methyl-1,2,4-triazol-3-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=O)NN1

Technology Process of CID 136727

There total 8 articles about CID 136727 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 79.0%

Trimethyl orthoacetate (1445-45-0) + hydrazine carboxamide (4426-72-6,51433-48-8,57-56-7) → 3-Methyl-1,2,4-triazol-5-one (930-63-2)

Guidance literature:

In methanol; at 20 ℃; for 18h;

Reference yield:

trimethylsilyl methyl-3-triazole-1,2,4-one-5 (116340-25-1) → 3-Methyl-1,2,4-triazol-5-one (930-63-2)

Guidance literature:

With water; In methanol;

Reference yield:

N,N-dimethylamino-N'-ethoxycarbonylacetamidine (84690-54-0) → 3-H-1,2-dihydro-5-methyl-1,2,4-triazol-3-one (930-63-2)

Guidance literature:

With hydrazine hydrate; In methanol; for 2h; Heating;

DOI:10.1007/BF00506376

upstream raw materials:

5-methyl-[1,3,4]oxadiazol-2-ylamine

2-acetylhydrazinecarboxamide

N,N-dimethylamino-N'-ethoxycarbonylacetamidine

trimethylsilyl methyl-3-triazole-1,2,4-one-5

Downstream raw materials:

2,4-dibenzyl-5-methyl-1,2,4-triazol-3(2H)-one

4-Benzyl-5-methyl-1,2,4-triazol-3(2H)-one

3-[6-Bromo-2-fluoro-3-(3-methyl-5-oxo-1,5-dihydro-[1,2,4]triazol4-ylmethyl)-phenoxy]-5-chloro-benzonitrile

4-Hydroxymethyl-3-methyl-1,2,4-triazol-5-one

Refernces

• 1、 -. "Non-Nucleoside reverse transcriptase inhibitors". Page/Page column 15. . Retrieved 2009/01/23.
• 2、 Kaimanakova, S. I.,Kuleshova, E. F.,Solov'eva, N. P.,Granik, V. G.. "ACETALS OF LACTAMS AND ACID AMIDES. 37. * REACTIONS OF AMIDE AND LACTAM ACETALS WITH DERIVATIVES OF UREA AND URETHANE AND SYNTHESIS OF CONDENSED PYRIMIDINES". . p. 1208 - 1211. Retrieved 2007/10/02.