SDF/Mol File of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol (C14H10ClN3S)
Identification of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol Chemical Compound
Chemical Formula | C14H10ClN3S |
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Molecular Weight | 287.767 g/mol |
IUPAC Name | 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol |
SMILES String | Sc2nnc(c1ccccc1)n2c3ccccc3Cl |
InChI | InChI=1S/C14H10ClN3S/c15-11-8-4-5-9-12(11)18-13(16-17-14(18)19)10-6-2-1-3-7-10/h1-9H,(H,17,19) |
InChIKey | ZWPGTWRIINFKKC-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol 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 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol 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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Additional Information for Identifying 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol Molecule
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Chemical structure of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol is available in chemical structure page of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol, 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 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
The molecular weight of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol is available in molecular weight page of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol, 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 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
The chemical formula of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol is given in chemical formula page of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol, 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 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol is:
InChI=1S/C14H10ClN3S/c15-11-8-4-5-9-12(11)18-13(16-17-14(18)19)10-6-2-1-3-7-10/h1-9H,(H,17,19)
It can provide a standard way to encode the molecular information of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol 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 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol is:
InChIKey=ZWPGTWRIINFKKC-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol, but it needs to be linked to the full InChI to get back to the original structure of the 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
The 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol including the registry numbers are listed below, if available:
None available.
4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol Identification Summary Frequently Asked Questions (FAQs)
What’s the 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol formula? |
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C14H10ClN3S |
How many atoms and what elements are included in the 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol molecule? |
29 atom(s) - 10 Hydrogen atom(s), 14 Carbon atom(s), 3 Nitrogen atom(s), 1 Sulfur atom(s), and 1 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are in the 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol structure? |
31 bond(s) - 21 non-H bond(s), 17 multiple bond(s), 2 rotatable bond(s), 17 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), and 1 Triazole(s) |
What’s the 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol’s molar mass? |
287.767 g/mol |
What’s the SMILES structure of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol? |
Sc2nnc(c1ccccc1)n2c3ccccc3Cl |
What’s the InChI code of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol? |
InChI=1S/C14H10ClN3S/c15-11-8-4-5-9-12(11)18-13(16-17-14(18)19)10-6-2-1-3-7-10/h1-9H,(H,17,19) |
What’s the InChIKey format of 4-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol? |
ZWPGTWRIINFKKC-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).