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Molecule
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
Identifiers
CAS Registry Number
6969-71-7
SMILES
Oc1nnc2ccccn12
InChI Key
LJRXNXBFJXXRNQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
Names and Synonyms
- 1,2,4-Triazolo[4,3-A]Pyridin-3(2H)-One Systematic Name
- 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one Synonym
- s-Triazolo[4,3-a]pyridin-3-ol Synonym
- 3-Hydroxytriazolo[4,3-a]pyridine Synonym
- NSC 68462 Synonym
- [1,2,4]Triazolo[4,3-a]pyridin-3-ol Synonym
- 2H,3H-[1,2,4]Triazolo[4,3-a]pyridin-3-one Synonym
- 2H-[1,2,4]Triazolo[4,3-a]pyridin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.12599999999995 g/mol | RDKit | |
| 135.126 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.42 Ų | RDKit |
| 47.96 Ų | chempirical lib | |
| LogP | 0.43489999999999984 | RDKit |
| 0.4349 | RDKit | |
| Molar Refractivity | 34.65180000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.04326178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 135.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O.
