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3,6-Dihydro-7H-1,2,3-Triazolo[4,5-D]Pyrimidin-7-One
CAS: 2683-90-1 | C4H3N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2683-90-1
Molecular Formula:
C4H3N5O
Molecular Mass:
137.10 g/mol
Names and Synonyms:
3,6-Dihydro-7H-1,2,3-Triazolo[4,5-D]Pyrimidin-7-One
7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 3,6-dihydro-
7H-v-Triazolo[4,5-d]pyrimidin-7-one, 1,6-dihydro-
7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 1,4-dihydro-
3,6-Dihydro-7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one
8-Azahypoxanthine
1H-v-Triazolo[4,5-d]pyrimidin-7-ol
1H-1,2,3-Triazolo[4,5-d]pyrimidin-7-ol
7-Hydroxy-v-triazolo[d]pyrimidine
7-Hydroxy-1,2,3,4,6-pentaazaindene
NSC 22709
1H,4H,7H-[1,2,3]Triazolo[4,5-d]pyrimidin-7-one
2,3-Dihydrotriazolo[4,5-d]pyrimidin-7-one
Identifiers:
SMILES:
Oc1ncnc2[nH]nnc12
InChI:
InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)
Key Properties
Melting Point
332 °C (decomp) @ Solvent: Water
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 | 137.10 g/mol | CAS Common Chemistry |
| 137.102 g/mol | RDKit | |
| 137.033759716 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC=2N=NNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OEEYCNOOAHGFHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 332 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 3,6-Dihydro-7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.58 Ų | RDKit |
| LogP | -0.5465000000000002 | RDKit |
| Molar Refractivity | 31.143499999999996 | RDKit |
