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4-Phenyl-1,2,4-Triazole-3,5-Dione
CAS: 4233-33-4 | C8H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4233-33-4
Molecular Formula:
C8H5N3O2
Molecular Mass:
175.15 g/mol
Names and Synonyms:
4-Phenyl-1,2,4-Triazole-3,5-Dione
3H-1,2,4-Triazole-3,5(4H)-dione, 4-phenyl-
Δ1-1,2,4-Triazoline-3,5-dione, 4-phenyl-
4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione
4-Phenyl-Δ1-1,2,4-triazoline-3,5-dione
N-Phenylazodicarboxylic imide
N-Phenyltriazolinedione
N-Phenyl-1,3,4-triazoline-2,5-dione
N-Phenylazodicarboximide
4-Phenyldehydrourazole
N-Phenyl-1,2,4-triazoline-3,5-dione
4-Phenyltriazoline-3,5-dione
4-Phenyl-4H-1,2,4-triazoline-3,5-dione
N-Phenyltriazoline-3,5-dione
4-Phenyl-1,2,4-triazolinedione
PTAD
4-Phenyl-3,5-dioxotriazole
4-Phenyl-1,2,4-triazoline-3,5-dione
N-Phenyl-1,3,5-triazoline-2,4-dione
Azodicarboxylic acid N-phenylimide
4-Phenyl-4H-[1,2,4]triazole-3,5-dione
4-Phenyl-4,5-dihydro-3H-1,2,4-triazole-3,5-dione
NSC 150362
4-Phenyl-3H-1,2,4-triazoline-3,5-dione
4-Phenyl-1,2,4-triazole-3,5-dione
Identifiers:
SMILES:
O=C1N=NC(=O)N1c1ccccc1
InChI:
InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H
Key Properties
Melting Point
168-175 °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 | 175.15 g/mol | CAS Common Chemistry |
| 175.14700000000002 g/mol | RDKit | |
| 175.0381764 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 |
| 4-Phenyl-1,2,4-triazole-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 |
| LogP | 2.1988000000000003 | RDKit |
| Molar Refractivity | 44.56900000000002 | RDKit |
