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Molecule
3-(2-Pyridyl)-5,6-Diphenyl-1,2,4-Triazine
CAS: 1046-56-6 · C20H14N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1046-56-6
- Molecular Formula
- C20H14N4
- Molecular Mass
- 310.36 g/mol
Identifiers
CAS Registry Number
1046-56-6
SMILES
c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccccc2)cc1
InChI Key
OTMYLOBWDNFTLO-UHFFFAOYSA-N
InChI
InChI=1S/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H
Names and Synonyms
- 3-(2-Pyridyl)-5,6-Diphenyl-1,2,4-Triazine Systematic Name
- 1,2,4-Triazine, 5,6-diphenyl-3-(2-pyridinyl)- Synonym
- as-Triazine, 5,6-diphenyl-3-(2-pyridyl)- Synonym
- 5,6-Diphenyl-3-(2-pyridinyl)-1,2,4-triazine Synonym
- 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine Synonym
- 5,6-Diphenyl-3-(pyridin-2-yl)-as-triazine Synonym
- 5,6-Diphenyl-3-(2-pyridyl)-1,2,4-triazine Synonym
- PDT Synonym
- Ferroprint Synonym
- Ferrotrace Synonym
- PDT (ligand) Synonym
- NSC 242686 Synonym
- 3-(Pyridin-2-yl)-5,6-diphenyl-1,2,4-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.36 g/mol | CAS Common Chemistry |
| Canonical SMILES | N1=NC(C2=CC=CC=C2)=C(N=C1C=3N=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=OTMYLOBWDNFTLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C | CAS Common Chemistry |
| Name | 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 51.56 Ų | RDKit |
| 49.44 Ų | chempirical lib | |
| LogP | 4.2676000000000025 | RDKit |
| 4.2676 | RDKit | |
| Molar Refractivity | 93.93 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 310.121846448 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 = 310.36 g/mol. Edit any field — others recompute live.
