Back to Search
4-Phenyl-1,2,4-Triazolidine-3,5-Dione
CAS: 15988-11-1 | C8H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15988-11-1
Molecular Formula:
C8H7N3O2
Molecular Mass:
177.16 g/mol
Names and Synonyms:
4-Phenyl-1,2,4-Triazolidine-3,5-Dione
1,2,4-Triazolidine-3,5-dione, 4-phenyl-
Bicarbamimide, N-phenyl-
4-Phenyl-1,2,4-triazolidine-3,5-dione
4-Phenylurazole
NSC 93432
Identifiers:
SMILES:
Oc1nnc(O)n1-c1ccccc1
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)
Key Properties
Melting Point
202-203 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.163 g/mol | RDKit | |
| 177.053826464 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.17000000000002 Ų | RDKit |
| LogP | 0.6784999999999999 | RDKit |
| Molar Refractivity | 44.68860000000002 | RDKit |
