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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
Names and Synonyms:
Pyrrolo[2,1-F][1,2,4]Triazin-4(1H)-One
Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one
Pyrrolo[2,1-f]-[1,2,4]triazin-4-ol
1H,4H-Pyrrolo[2,1-f][1,2,4]triazin-4-one
Identifiers:
SMILES:
O=c1nc[nH]n2cccc12
InChI:
InChI=1S/C6H5N3O/c10-6-5-2-1-3-9(5)8-4-7-6/h1-4H,(H,7,8,10)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.12599999999998 g/mol | RDKit | |
| 135.04326178 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.16 Ų | RDKit |
| LogP | 0.022599999999999787 | RDKit |
| Molar Refractivity | 35.81270000000001 | RDKit |
