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Molecule
4,4′-(1H-1,2,4-Triazole-3,5-Diyl)Bis[Pyridine]
CAS: 4329-78-6 · C12H9N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4329-78-6
- Molecular Formula
- C12H9N5
- Molecular Mass
- 223.24 g/mol
Identifiers
CAS Registry Number
4329-78-6
SMILES
c1cc(-c2nnc(-c3ccncc3)[nH]2)ccn1
InChI Key
QUKGHTHKDNHSOX-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N5/c1-5-13-6-2-9(1)11-15-12(17-16-11)10-3-7-14-8-4-10/h1-8H,(H,15,16,17)
Names and Synonyms
- 4,4′-(1H-1,2,4-Triazole-3,5-Diyl)Bis[Pyridine] Synonym
- Pyridine, 4,4′-(1H-1,2,4-triazole-3,5-diyl)bis- Synonym
- 3,5-Bis(4-pyridyl)-1,2,4-triazole Synonym
- 3,5-Bis(γ-pyridyl)-1H-1,2,4-triazole Synonym
- 3,5-Bis(4-pyridyl)-1H-1,2,4-triazole Synonym
- 3,5-Di(4-pyridinyl)-1,2,4-triazole Synonym
- 1H-3,5-Di(4-pyridyl)-1,2,4-triazole Synonym
- 1H-3,5-Bis(4-pyridyl)-1,2,4-triazole Synonym
- 3,5-Bis(pyridin-4-yl)-1,2,4-triazole Synonym
- Pyridine, 4,4′-s-triazole-3,5-diyldi- Synonym
- 4,4′-(1H-1,2,4-Triazole-3,5-diyl)bis[pyridine] Synonym
- 3,5-Di(4-pyridyl)-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.24 g/mol | CAS Common Chemistry |
| 223.23900000000003 g/mol | RDKit | |
| 223.239 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(NC1C=2C=CN=CC2)C=3C=CN=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N5/c1-5-13-6-2-9(1)11-15-12(17-16-11)10-3-7-14-8-4-10/h1-8H,(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=QUKGHTHKDNHSOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286-289 °C | CAS Common Chemistry |
| Name | 4,4′-(1H-1,2,4-Triazole-3,5-diyl)bis[pyridine] | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.35 Ų | RDKit |
| 61.47 Ų | chempirical lib | |
| LogP | 1.9286999999999996 | RDKit |
| 1.9287 | RDKit | |
| Molar Refractivity | 62.84470000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.08579528799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 223.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N5.
