SDF/Mol File of 5-Phenylaminotetrazole (C7H7N5)
Identification of 5-Phenylaminotetrazole Chemical Compound
Chemical Formula | C7H7N5 |
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Molecular Weight | 161.16398 g/mol |
IUPAC Name | N-phenyl-2H-1,2,3,4-tetrazol-5-amine |
SMILES String | N(c1ccccc1)c2nn[nH]n2 |
InChI | InChI=1S/C7H7N5/c1-2-4-6(5-3-1)8-7-9-11-12-10-7/h1-5H,(H2,8,9,10,11,12) |
InChIKey | JJGVUQXLNNGWPZ-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 5-Phenylaminotetrazole 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-Phenylaminotetrazole 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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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
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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-Phenylaminotetrazole Molecule
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Chemical structure of 5-Phenylaminotetrazole
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 5-Phenylaminotetrazole is available in chemical structure page of 5-Phenylaminotetrazole, 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-Phenylaminotetrazole
The molecular weight of 5-Phenylaminotetrazole is available in molecular weight page of 5-Phenylaminotetrazole, 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-Phenylaminotetrazole
The chemical formula of 5-Phenylaminotetrazole is given in chemical formula page of 5-Phenylaminotetrazole, 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-Phenylaminotetrazole
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 5-Phenylaminotetrazole is:
InChI=1S/C7H7N5/c1-2-4-6(5-3-1)8-7-9-11-12-10-7/h1-5H,(H2,8,9,10,11,12)
It can provide a standard way to encode the molecular information of 5-Phenylaminotetrazole 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-Phenylaminotetrazole is:
InChIKey=JJGVUQXLNNGWPZ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 5-Phenylaminotetrazole, but it needs to be linked to the full InChI to get back to the original structure of the 5-Phenylaminotetrazole since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 5-Phenylaminotetrazole
The 5-Phenylaminotetrazole compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 5-Phenylaminotetrazole including the registry numbers are listed below, if available:
- 4438P
- HMS2497G04
- 1H-Tetrazol-5-amine, N-phenyl-
- 1H-Tetrazol-1-amine,5-phenyl-
- N-Phenyl-1H-tetrazole-5-amine
- N-Phenyl-1H-tetrazol-5-amine
- N-phenyl-2H-tetrazol-5-amine
- 1H-tetrazol-5-yl phenylamine
- 5-Anilinotetrazole
- 23579-46-6
- 5-phenylamino-1H-tetrazole
- 5-Phenylaminotetrazole
5-Phenylaminotetrazole Identification Summary Frequently Asked Questions (FAQs)
What’s the 5-Phenylaminotetrazole formula? |
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C7H7N5 |
How many atoms and what elements are included in the 5-Phenylaminotetrazole molecule? |
19 atom(s) - 7 Hydrogen atom(s), 7 Carbon atom(s), and 5 Nitrogen atom(s) |
How many chemical bonds and what kind of bonds are in the 5-Phenylaminotetrazole structure? |
20 bond(s) - 13 non-H bond(s), 11 multiple bond(s), 2 rotatable bond(s), 11 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), and 1 secondary amine(s) (aromatic) |
What’s the 5-Phenylaminotetrazole’s molar mass? |
161.16398 g/mol |
What’s the SMILES structure of 5-Phenylaminotetrazole? |
N(c1ccccc1)c2nn[nH]n2 |
What’s the InChI code of 5-Phenylaminotetrazole? |
InChI=1S/C7H7N5/c1-2-4-6(5-3-1)8-7-9-11-12-10-7/h1-5H,(H2,8,9,10,11,12) |
What’s the InChIKey format of 5-Phenylaminotetrazole? |
JJGVUQXLNNGWPZ-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).