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Molecule
Pyrrolo[2,1-F][1,2,4]Triazin-4(1H)-One
CAS: 159326-71-3 · C6H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 159326-71-3
- Molecular Formula
- C6H5N3O
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
159326-71-3
SMILES
O=c1nc[nH]n2cccc12
InChI Key
VYEHSYWBLDTUHX-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O/c10-6-5-2-1-3-9(5)8-4-7-6/h1-4H,(H,7,8,10)
Names and Synonyms
- Pyrrolo[2,1-F][1,2,4]Triazin-4(1H)-One Synonym
- Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one Synonym
- Pyrrolo[2,1-f]-[1,2,4]triazin-4-ol Synonym
- 1H,4H-Pyrrolo[2,1-f][1,2,4]triazin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.12599999999998 g/mol | RDKit | |
| 135.126 g/mol | RDKit | |
| 136.134 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=CNN2C=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O/c10-6-5-2-1-3-9(5)8-4-7-6/h1-4H,(H,7,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VYEHSYWBLDTUHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.16 Ų | RDKit |
| 53.43 Ų | chempirical lib | |
| LogP | 0.022599999999999787 | RDKit |
| 0.0226 | RDKit | |
| Molar Refractivity | 35.81270000000001 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 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.
