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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 Weight:
147.14100000000002 g/mol
Names and Synonyms:
3-(2H-Tetrazol-5-Yl)Pyridine
5-(3′-Pyridinyl)-1H-tetrazole
5-(Pyridin-3-yl)tetrazole
5-(3-Pyridinyl)-1H-tetrazole
3-(1H-Tetrazol-5-yl)pyridine
5-(3-Pyridyl)-1H-tetrazole
Lu 31-102
5-β-Pyridyltetrazole
5-(3-Pyridyl)tetrazole
3-(2H-Tetrazol-5-yl)pyridine
Pyridine, 3-(tetrazol-5-yl)-
Pyridine, 3-(1H-tetrazol-5-yl)-
Pyridine, 3-(2H-tetrazol-5-yl)-
Identifiers:
SMILES:
c1cncc(-c2nn[nH]n2)c1
InChI:
InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.14100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.05449516 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 67.35 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.2616999999999999 | RDKit |
| molecular_mass | 147.14 g/mol | Legacy Database |
| cas-canonical-smile | N1=NNC(=N1)C=2C=NC=CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=SECHDFHDDVELCV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 136-137 °C None | Legacy Database |
| cas-name | 3-(2H-Tetrazol-5-yl)pyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.4087 | RDKit |
