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Molecule
3,6-Bis(2-Pyridyl)-1,2,4,5-Tetrazine
CAS: 1671-87-0 · C12H8N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1671-87-0
- Molecular Formula
- C12H8N6
- Molecular Mass
- 236.24 g/mol
Identifiers
CAS Registry Number
1671-87-0
SMILES
c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChI Key
JFBIRMIEJBPDTQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N6/c1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10/h1-8H
Names and Synonyms
- 3,6-Bis(2-Pyridyl)-1,2,4,5-Tetrazine Systematic Name
- 1,2,4,5-Tetrazine, 3,6-di-2-pyridinyl- Synonym
- 3,6-(2-Pyridinyl)-1,2,4,5-tetrazine Synonym
- 3,6-Bi-2-pyridyl-1,2,4,5-tetrazine Synonym
- 3,6-Bis(2-pyridyl)tetrazine Synonym
- s-Tetrazine, 3,6-di-2-pyridyl- Synonym
- s-Tetrazine, di-2-pyridyl- Synonym
- 3,6-Di-2-pyridinyl-1,2,4,5-tetrazine Synonym
- 3,6-Di-2-pyridyl-s-tetrazine Synonym
- 3,6-Di-2-pyridyl-1,2,4,5-tetrazine Synonym
- 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine Synonym
- 3,6-Bis(2-pyridyl)-s-tetrazine Synonym
- 3,6-Bis(2-pyridinyl)-1,2,4,5-tetrazine Synonym
- Bptz Synonym
- NSC 238155 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.24 g/mol | CAS Common Chemistry |
| 236.23800000000003 g/mol | RDKit | |
| 236.238 g/mol | RDKit | |
| Canonical SMILES | N1=NC(=NN=C1C=2N=CC=CC2)C3=NC=CC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N6/c1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=JFBIRMIEJBPDTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.34 Ų | RDKit |
| 74.16 Ų | chempirical lib | |
| LogP | 1.3905999999999994 | RDKit |
| 1.3906 | RDKit | |
| Molar Refractivity | 64.08400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.08104425599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 236.24 g/mol. Edit any field — others recompute live.
