SDF/Mol File of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole (C4H4F2N4O2)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole Molecule

• Chemical structure of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole is available in chemical structure page of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole

  The molecular weight of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole is available in molecular weight page of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole

  The chemical formula of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole is given in chemical formula page of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole is:

  InChI=1S/C4H4F2N4O2/c1-9-3(7-2-8-9)4(5,6)10(11)12/h2H,1H3

  It can provide a standard way to encode the molecular information of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole is:

  InChIKey=COLLXHFEIAAZIO-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole, but it needs to be linked to the full InChI to get back to the original structure of the 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole

  The 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole including the registry numbers are listed below, if available:

  
  
  None available.

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5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole Identification Summary Frequently Asked Questions (FAQs)

What’s the 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole formula?
C4H4F2N4O2
How many atoms and what elements are included in the 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole molecule?
16 atom(s) - 4 Hydrogen atom(s), 4 Carbon atom(s), 4 Nitrogen atom(s), 2 Oxygen atom(s), and 2 Fluorine atom(s)
How many chemical bonds and what kind of bonds are in the 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole structure?
16 bond(s) - 12 non-H bond(s), 7 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 nitro group(s) (aliphatic), and 1 Triazole(s)
What’s the 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole’s molar mass?
178.09697 g/mol
What’s the SMILES structure of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole?
Cn1ncnc1C(F)(F)[N+]([O-])=O
What’s the InChI code of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole?
InChI=1S/C4H4F2N4O2/c1-9-3(7-2-8-9)4(5,6)10(11)12/h2H,1H3
What’s the InChIKey format of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole?
COLLXHFEIAAZIO-UHFFFAOYSA-N

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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).