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Molecule
4-Phenyl-1,2,4-Triazole-3,5-Dione
CAS: 4233-33-4 · C8H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4233-33-4
- Molecular Formula
- C8H5N3O2
- Molecular Mass
- 175.15 g/mol
Identifiers
CAS Registry Number
4233-33-4
SMILES
O=C1N=NC(=O)N1c1ccccc1
InChI Key
ISULLEUFOQSBGY-UHFFFAOYSA-N
InChI
InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- 4-Phenyl-1,2,4-Triazole-3,5-Dione Systematic Name
- 3H-1,2,4-Triazole-3,5(4H)-dione, 4-phenyl- Synonym
- Δ1-1,2,4-Triazoline-3,5-dione, 4-phenyl- Synonym
- 4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione Synonym
- 4-Phenyl-Δ1-1,2,4-triazoline-3,5-dione Synonym
- N-Phenylazodicarboxylic imide Synonym
- N-Phenyltriazolinedione Synonym
- N-Phenyl-1,3,4-triazoline-2,5-dione Synonym
- N-Phenylazodicarboximide Synonym
- 4-Phenyldehydrourazole Synonym
- N-Phenyl-1,2,4-triazoline-3,5-dione Synonym
- 4-Phenyltriazoline-3,5-dione Synonym
- 4-Phenyl-4H-1,2,4-triazoline-3,5-dione Synonym
- N-Phenyltriazoline-3,5-dione Synonym
- 4-Phenyl-1,2,4-triazolinedione Synonym
- PTAD Synonym
- 4-Phenyl-3,5-dioxotriazole Synonym
- 4-Phenyl-1,2,4-triazoline-3,5-dione Synonym
- N-Phenyl-1,3,5-triazoline-2,4-dione Synonym
- Azodicarboxylic acid N-phenylimide Synonym
- 4-Phenyl-4H-[1,2,4]triazole-3,5-dione Synonym
- 4-Phenyl-4,5-dihydro-3H-1,2,4-triazole-3,5-dione Synonym
- NSC 150362 Synonym
- 4-Phenyl-3H-1,2,4-triazoline-3,5-dione Synonym
- 4-Phenyl-1,2,4-triazole-3,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.15 g/mol | CAS Common Chemistry |
| 175.14700000000002 g/mol | RDKit | |
| 175.147 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Phenyl-1,2,4-triazole-3,5-dione | CAS Common Chemistry |
| Canonical SMILES | O=C1N=NC(=O)N1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ISULLEUFOQSBGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-175 °C | CAS Common Chemistry |
| Name | 4-Phenyl-1,2,4-triazoline-3,5-dione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.1 Ų | RDKit |
| 61.87 Ų | chempirical lib | |
| LogP | 2.1988000000000003 | RDKit |
| 2.1988 | RDKit | |
| Molar Refractivity | 44.56900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 175.15 g/mol. Edit any field — others recompute live.
