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Molecule
4-Phenyl-1,2,4-Triazolidine-3,5-Dione
CAS: 15988-11-1 · C8H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15988-11-1
- Molecular Formula
- C8H7N3O2
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
15988-11-1
SMILES
Oc1nnc(O)n1-c1ccccc1
InChI Key
GOSUFRDROXZXLN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
Names and Synonyms
- 4-Phenyl-1,2,4-Triazolidine-3,5-Dione Synonym
- 1,2,4-Triazolidine-3,5-dione, 4-phenyl- Synonym
- Bicarbamimide, N-phenyl- Synonym
- 4-Phenyl-1,2,4-triazolidine-3,5-dione Synonym
- 4-Phenylurazole Synonym
- NSC 93432 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.163 g/mol | RDKit | |
| Canonical SMILES | O=C1NNC(=O)N1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GOSUFRDROXZXLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | 4-Phenyl-1,2,4-triazolidine-3,5-dione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.17000000000002 Ų | RDKit |
| 71.17 Ų | RDKit | |
| 68.19 Ų | chempirical lib | |
| LogP | 0.6784999999999999 | RDKit |
| 0.6785 | RDKit | |
| Molar Refractivity | 44.68860000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.053826464 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.
External Resources
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MW = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3O2.
