Back to Search
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 Weight:
137.102 g/mol
Names and Synonyms:
3,6-Dihydro-7H-1,2,3-Triazolo[4,5-D]Pyrimidin-7-One
2,3-Dihydrotriazolo[4,5-d]pyrimidin-7-one
1H,4H,7H-[1,2,3]Triazolo[4,5-d]pyrimidin-7-one
NSC 22709
7-Hydroxy-1,2,3,4,6-pentaazaindene
7-Hydroxy-v-triazolo[d]pyrimidine
1H-1,2,3-Triazolo[4,5-d]pyrimidin-7-ol
1H-v-Triazolo[4,5-d]pyrimidin-7-ol
8-Azahypoxanthine
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, 1,4-dihydro-
7H-v-Triazolo[4,5-d]pyrimidin-7-one, 1,6-dihydro-
7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 3,6-dihydro-
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.102 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.033759716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 87.58 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.5465000000000002 | RDKit |
| molecular_mass | 137.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=CNC=2N=NNC12 None | Legacy Database |
| cas-inchi | InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OEEYCNOOAHGFHL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 332 °C (decomp) @ Solvent: Water None | Legacy Database |
| cas-name | 3,6-Dihydro-7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.143499999999996 | RDKit |
