SDF/Mol File of 2-benzyl-1,3,4-oxadiazole (C9H8N2O)
Identification of 2-benzyl-1,3,4-oxadiazole Chemical Compound
| Chemical Formula | C9H8N2O |
|---|---|
| Molecular Weight | 160.17262 g/mol |
| IUPAC Name | 2-benzyl-1,3,4-oxadiazole |
| SMILES String | C(c1ccccc1)c2nnco2 |
| InChI | InChI=1S/C9H8N2O/c1-2-4-8(5-3-1)6-9-11-10-7-12-9/h1-5,7H,6H2 |
| InChIKey | QBXCAUWVKMECDN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-benzyl-1,3,4-oxadiazole is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2-benzyl-1,3,4-oxadiazole molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-benzyl-1,3,4-oxadiazole Molecule
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Chemical structure of 2-benzyl-1,3,4-oxadiazole
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-benzyl-1,3,4-oxadiazole is available in chemical structure page of 2-benzyl-1,3,4-oxadiazole, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 2-benzyl-1,3,4-oxadiazole
The molecular weight of 2-benzyl-1,3,4-oxadiazole is available in molecular weight page of 2-benzyl-1,3,4-oxadiazole, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 2-benzyl-1,3,4-oxadiazole
The chemical formula of 2-benzyl-1,3,4-oxadiazole is given in chemical formula page of 2-benzyl-1,3,4-oxadiazole, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 2-benzyl-1,3,4-oxadiazole
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-benzyl-1,3,4-oxadiazole is:
InChI=1S/C9H8N2O/c1-2-4-8(5-3-1)6-9-11-10-7-12-9/h1-5,7H,6H2
It can provide a standard way to encode the molecular information of 2-benzyl-1,3,4-oxadiazole 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 2-benzyl-1,3,4-oxadiazole is:
InChIKey=QBXCAUWVKMECDN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-benzyl-1,3,4-oxadiazole, but it needs to be linked to the full InChI to get back to the original structure of the 2-benzyl-1,3,4-oxadiazole since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-benzyl-1,3,4-oxadiazole
The 2-benzyl-1,3,4-oxadiazole compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-benzyl-1,3,4-oxadiazole including the registry numbers are listed below, if available:
- I14-10259
- A15196
- 2-Benzyl-[1,3,4]oxadiazole
- 13148-63-5
2-benzyl-1,3,4-oxadiazole Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-benzyl-1,3,4-oxadiazole formula? |
|---|
| C9H8N2O |
| How many atoms and what elements are included in the 2-benzyl-1,3,4-oxadiazole molecule? |
| 20 atom(s) - 8 Hydrogen atom(s), 9 Carbon atom(s), 2 Nitrogen atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-benzyl-1,3,4-oxadiazole structure? |
| 21 bond(s) - 13 non-H bond(s), 11 multiple bond(s), 2 rotatable bond(s), 11 aromatic bond(s), 1 five-membered ring(s), and 1 six-membered ring(s) |
| What’s the 2-benzyl-1,3,4-oxadiazole’s molar mass? |
| 160.17262 g/mol |
| What’s the SMILES structure of 2-benzyl-1,3,4-oxadiazole? |
| C(c1ccccc1)c2nnco2 |
| What’s the InChI code of 2-benzyl-1,3,4-oxadiazole? |
| InChI=1S/C9H8N2O/c1-2-4-8(5-3-1)6-9-11-10-7-12-9/h1-5,7H,6H2 |
| What’s the InChIKey format of 2-benzyl-1,3,4-oxadiazole? |
| QBXCAUWVKMECDN-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).