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Molecule
3-(2H-Tetrazol-5-Yl)Pyridine
CAS: 3250-74-6 · C6H5N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3250-74-6
- Molecular Formula
- C6H5N5
- Molecular Mass
- 147.14 g/mol
Identifiers
CAS Registry Number
3250-74-6
SMILES
c1cncc(-c2nn[nH]n2)c1
InChI Key
SECHDFHDDVELCV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
Names and Synonyms
- 3-(2H-Tetrazol-5-Yl)Pyridine Systematic Name
- Pyridine, 3-(2H-tetrazol-5-yl)- Synonym
- Pyridine, 3-(1H-tetrazol-5-yl)- Synonym
- Pyridine, 3-(tetrazol-5-yl)- Synonym
- 3-(2H-Tetrazol-5-yl)pyridine Synonym
- 5-(3-Pyridyl)tetrazole Synonym
- 5-β-Pyridyltetrazole Synonym
- Lu 31-102 Synonym
- 5-(3-Pyridyl)-1H-tetrazole Synonym
- 3-(1H-Tetrazol-5-yl)pyridine Synonym
- 5-(3-Pyridinyl)-1H-tetrazole Synonym
- 5-(Pyridin-3-yl)tetrazole Synonym
- 5-(3′-Pyridinyl)-1H-tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.14 g/mol | CAS Common Chemistry |
| 147.14100000000002 g/mol | RDKit | |
| 147.141 g/mol | RDKit | |
| 148.149 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)C=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SECHDFHDDVELCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | 3-(2H-Tetrazol-5-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.35 Ų | RDKit |
| 61.11 Ų | chempirical lib | |
| LogP | 0.2616999999999999 | RDKit |
| 0.2617 | RDKit | |
| Molar Refractivity | 37.4087 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.05449516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 147.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N5.
