SDF/Mol File of 5-Hydroxtetrazole (CH2N4O)
Identification of 5-Hydroxtetrazole Chemical Compound
Chemical Formula | CH2N4O |
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Molecular Weight | 86.05278 g/mol |
IUPAC Name | 2,5-dihydro-1H-1,2,3,4-tetrazol-5-one |
SMILES String | O=c1nn[nH][nH]1 |
InChI | InChI=1S/CH2N4O/c6-1-2-4-5-3-1/h(H2,2,3,4,5,6) |
InChIKey | JXBKZAYVMSNKHA-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 5-Hydroxtetrazole 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 5-Hydroxtetrazole 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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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 5-Hydroxtetrazole Molecule
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Chemical structure of 5-Hydroxtetrazole
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 5-Hydroxtetrazole is available in chemical structure page of 5-Hydroxtetrazole, 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 5-Hydroxtetrazole
The molecular weight of 5-Hydroxtetrazole is available in molecular weight page of 5-Hydroxtetrazole, 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 5-Hydroxtetrazole
The chemical formula of 5-Hydroxtetrazole is given in chemical formula page of 5-Hydroxtetrazole, 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 5-Hydroxtetrazole
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 5-Hydroxtetrazole is:
InChI=1S/CH2N4O/c6-1-2-4-5-3-1/h(H2,2,3,4,5,6)
It can provide a standard way to encode the molecular information of 5-Hydroxtetrazole 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-Hydroxtetrazole is:
InChIKey=JXBKZAYVMSNKHA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 5-Hydroxtetrazole, but it needs to be linked to the full InChI to get back to the original structure of the 5-Hydroxtetrazole since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 5-Hydroxtetrazole
The 5-Hydroxtetrazole compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 5-Hydroxtetrazole including the registry numbers are listed below, if available:
- 5H-Tetrazol-5-one,1,2-dihydro-
- 5H-Tetrazol-5-one,4-dihydro-
- 5-Hydroxy-1H-tetrazole-1-ide
- 1,2-dihydrotetrazol-5-one
- 1,4-DIHYDRO-5H-TETRAZOL-5-ONE
- 1h-tetrazole-5-ol
- 16421-52-6
- 5-Hydroxytetrazole
- 5-Hydroxtetrazole
- 1H-Tetrazol-5-ol
5-Hydroxtetrazole Identification Summary Frequently Asked Questions (FAQs)
What’s the 5-Hydroxtetrazole formula? |
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CH2N4O |
How many atoms and what elements are included in the 5-Hydroxtetrazole molecule? |
8 atom(s) - 2 Hydrogen atom(s), 1 Carbon atom(s), 4 Nitrogen atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 5-Hydroxtetrazole structure? |
8 bond(s) - 6 non-H bond(s), 2 multiple bond(s), 2 double bond(s), and 1 five-membered ring(s) |
What’s the 5-Hydroxtetrazole’s molar mass? |
86.05278 g/mol |
What’s the SMILES structure of 5-Hydroxtetrazole? |
O=c1nn[nH][nH]1 |
What’s the InChI code of 5-Hydroxtetrazole? |
InChI=1S/CH2N4O/c6-1-2-4-5-3-1/h(H2,2,3,4,5,6) |
What’s the InChIKey format of 5-Hydroxtetrazole? |
JXBKZAYVMSNKHA-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).