Home Chemical Formula 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine

Chemical Formula of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine (C23H22N6O)

Identification of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine Chemical Compound

2D chemical structure image of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine
Chemical Formula C23H22N6O
Molecular Weight 398.46038 g/mol
IUPAC Name 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine
SMILES String Cc1cccc(c1)N2CCN(CC2)C(=O)c3ccc(cc3)c4nnc5ncccn45
InChI InChI=1S/C23H22N6O/c1-17-4-2-5-20(16-17)27-12-14-28(15-13-27)22(30)19-8-6-18(7-9-19)21-25-26-23-24-10-3-11-29(21)23/h2-11,16H,12-15H2,1H3
InChIKey RCRDYHHXUKNEOL-UHFFFAOYSA-N

Chemical Formula Description

The 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine molecule contains a total of 52 atom(s). There are 22 Hydrogen atom(s), 23 Carbon atom(s), 6 Nitrogen atom(s) and 1 Oxygen atom(s). A chemical formula of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine can therefore be written as:

C23H22N6O

The chemical formula of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine 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.

Ball-and-stick model of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine
Ball-and-stick model of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine

Additional Information for Identifying 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine Molecule


  • InChI (IUPAC International Chemical Identifier) information of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine is:

    InChI=1S/C23H22N6O/c1-17-4-2-5-20(16-17)27-12-14-28(15-13-27)22(30)19-8-6-18(7-9-19)21-25-26-23-24-10-3-11-29(21)23/h2-11,16H,12-15H2,1H3

    It can provide a standard way to encode the molecular information of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine 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 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine is:

    InChIKey=RCRDYHHXUKNEOL-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine, but it needs to be linked to the full InChI to get back to the original structure of the 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine

    The 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine including the registry numbers is given below, if available:



    None available.


1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine?
C23H22N6O
How many atoms and what are they in the 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine structure?
52 atom(s) – 22 Hydrogen atom(s), 23 Carbon atom(s), 6 Nitrogen atom(s) and 1 Oxygen atom(s)
How many chemical bonds and what are they in the 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine structure?
56 bond(s) – 34 non-H bond(s), 23 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 22 aromatic bond(s), 1 five-membered ring(s), 4 six-membered ring(s), 1 nine-membered ring(s), 1 tertiary amide(s) (aromatic), 1 tertiary amine(s) (aromatic), 1 Triazole(s) and 1 Pyrimidine(s)
What’s the molecular weight of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine?
398.46038 g/mol
What’s the SMILES string of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine?
Cc1cccc(c1)N2CCN(CC2)C(=O)c3ccc(cc3)c4nnc5ncccn45
What’s the InChI of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine?
InChI=1S/C23H22N6O/c1-17-4-2-5-20(16-17)27-12-14-28(15-13-27)22(30)19-8-6-18(7-9-19)21-25-26-23-24-10-3-11-29(21)23/h2-11,16H,12-15H2,1H3
What’s the InChIKey of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine?
RCRDYHHXUKNEOL-UHFFFAOYSA-N

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