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Molecule
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
Identifiers
CAS Registry Number
2683-90-1
SMILES
Oc1ncnc2[nH]nnc12
InChI Key
OEEYCNOOAHGFHL-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)
Names and Synonyms
- 3,6-Dihydro-7H-1,2,3-Triazolo[4,5-D]Pyrimidin-7-One Systematic Name
- 7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 3,6-dihydro- Synonym
- 7H-v-Triazolo[4,5-d]pyrimidin-7-one, 1,6-dihydro- Synonym
- 7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 1,4-dihydro- Synonym
- 3,6-Dihydro-7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one Synonym
- 8-Azahypoxanthine Synonym
- 1H-v-Triazolo[4,5-d]pyrimidin-7-ol Synonym
- 1H-1,2,3-Triazolo[4,5-d]pyrimidin-7-ol Synonym
- 7-Hydroxy-v-triazolo[d]pyrimidine Synonym
- 7-Hydroxy-1,2,3,4,6-pentaazaindene Synonym
- NSC 22709 Synonym
- 1H,4H,7H-[1,2,3]Triazolo[4,5-d]pyrimidin-7-one Synonym
- 2,3-Dihydrotriazolo[4,5-d]pyrimidin-7-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.10 g/mol | CAS Common Chemistry |
| 137.102 g/mol | RDKit | |
| 138.11 g/mol | chempirical lib | |
| 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 |
| 81.67 Ų | chempirical lib | |
| LogP | -0.5465000000000002 | RDKit |
| -0.5465 | RDKit | |
| Molar Refractivity | 31.143499999999996 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.033759716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 137.10 g/mol. Edit any field — others recompute live.
