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1,2,4-Triazolo[4,3-A]Pyridin-3(2H)-One
CAS: 6969-71-7 | C6H5N3O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6969-71-7
Molecular Formula:
C6H5N3O
Molecular Mass:
135.13 g/mol
Names and Synonyms:
1,2,4-Triazolo[4,3-A]Pyridin-3(2H)-One
1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one
s-Triazolo[4,3-a]pyridin-3-ol
3-Hydroxytriazolo[4,3-a]pyridine
NSC 68462
[1,2,4]Triazolo[4,3-a]pyridin-3-ol
2H,3H-[1,2,4]Triazolo[4,3-a]pyridin-3-one
2H-[1,2,4]Triazolo[4,3-a]pyridin-3-one
Identifiers:
SMILES:
Oc1nnc2ccccn12
InChI:
InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
Key Properties
Melting Point
229 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.12599999999995 g/mol | RDKit | |
| 135.04326178 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C2C=CC=CN21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LJRXNXBFJXXRNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229 °C | CAS Common Chemistry |
| Name | 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.42 Ų | RDKit |
| LogP | 0.43489999999999984 | RDKit |
| Molar Refractivity | 34.65180000000001 | RDKit |
