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Formula of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole (C4H4F2N4O2)

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

2D chemical structure image of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole
Chemical Formula C4H4F2N4O2
Molecular Weight 178.09697 g/mol
IUPAC Name 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole
SMILES String Cn1ncnc1C(F)(F)[N+]([O-])=O
InChI InChI=1S/C4H4F2N4O2/c1-9-3(7-2-8-9)4(5,6)10(11)12/h2H,1H3
InChIKey COLLXHFEIAAZIO-UHFFFAOYSA-N

Chemical Formula Description

The 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole molecule contains a total of 16 atom(s). There are 4 Hydrogen atom(s), 4 Carbon atom(s), 4 Nitrogen atom(s), 2 Oxygen atom(s), and 2 Fluorine atom(s). A chemical formula of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole can therefore be written as:

C4H4F2N4O2

The chemical formula of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole
Ball-and-stick model of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole

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

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

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole including the registry numbers is given below, if available:



    None available.

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

What’s the chemical formula of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole?
C4H4F2N4O2
How many atoms and what are they in the 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole structure?
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 are they 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 molecular weight of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole?
178.09697 g/mol
What’s the SMILES string of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole?
Cn1ncnc1C(F)(F)[N+]([O-])=O
What’s the InChI 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 of 5-[difluoro(nitro)methyl]-1-methyl-1H-1,2,4-triazole?
COLLXHFEIAAZIO-UHFFFAOYSA-N

43 The contents of this page can freely be shared if cited as follows:
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).

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