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1,2,4-Triazolo[4,3-A]Pyridin-3(2H)-One
CAS: 6969-71-7 | C6H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6969-71-7
Molecular Formula:
C6H5N3O
Molecular Weight:
135.12599999999995 g/mol
Names and Synonyms:
1,2,4-Triazolo[4,3-A]Pyridin-3(2H)-One
2H-[1,2,4]Triazolo[4,3-a]pyridin-3-one
2H,3H-[1,2,4]Triazolo[4,3-a]pyridin-3-one
[1,2,4]Triazolo[4,3-a]pyridin-3-ol
NSC 68462
3-Hydroxytriazolo[4,3-a]pyridine
s-Triazolo[4,3-a]pyridin-3-ol
1,2,4-Triazolo[4,3-a]pyridin-3(2H)-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)
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
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.42 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.43489999999999984 | RDKit |
| molecular_mass | 135.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NN=C2C=CC=CN21 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10) None | Legacy Database |
| cas-inchi-key | InChIKey=LJRXNXBFJXXRNQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 229 °C None | Legacy Database |
| cas-name | 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.65180000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.12599999999995 g/mol | RDKit |
