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Home Other Building Blocks 3H-1,2,4-Triazole-3,5(4H)-dione, 4-methyl-

3H-1,2,4-Triazole-3,5(4H)-dione, 4-methyl-

CAS No.:
13274-43-6
Catalog Number:
AG00113E
Molecular Formula:
C3H3N3O2
Molecular Weight:
113.0748
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Product Description
Catalog Number:
AG00113E
Chemical Name:
3H-1,2,4-Triazole-3,5(4H)-dione, 4-methyl-
CAS Number:
13274-43-6
Molecular Formula:
C3H3N3O2
Molecular Weight:
113.0748
MDL Number:
MFCD00013440
IUPAC Name:
4-methyl-1,2,4-triazole-3,5-dione
InChI:
InChI=1S/C3H3N3O2/c1-6-2(7)4-5-3(6)8/h1H3
InChI Key:
XRYKNRLGZZNWEE-UHFFFAOYSA-N
SMILES:
CN1C(=O)N=NC1=O
Properties
Complexity:
155  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
113.023g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
113.076g/mol
Monoisotopic Mass:
113.023g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2  
Literature
Title Journal
Generation and intermolecular trapping of 1,2-diaza-4-silacyclopentane-3,5-diyls in the denitrogenation of 2,3,5,6-tetraaza-7-silabicyclo[2.2.1]hept-2-ene: an experimental and computational study. The Journal of organic chemistry 20100319
[Determination of double bond position in conjugated dienes in sex pheromones of Dendrolimus spp]. Se pu = Chinese journal of chromatography 20040301
The first method for protection-deprotection of the indole 2,3-pi bond. Organic letters 20030529
Properties