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Molecule
3H-1,2,3-Triazolo[4,5-D]Pyrimidine-5,7(4H,6H)-Dione
CAS: 1468-26-4 · C4H3N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1468-26-4
- Molecular Formula
- C4H3N5O2
- Molecular Mass
- 153.10 g/mol
Identifiers
CAS Registry Number
1468-26-4
SMILES
Oc1nc(O)c2nn[nH]c2n1
InChI Key
KVGVQTOQSNJTJI-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
Names and Synonyms
- 3H-1,2,3-Triazolo[4,5-D]Pyrimidine-5,7(4H,6H)-Dione Synonym
- 3H-1,2,3-Triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione Synonym
- 1H-v-Triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione Synonym
- 1H-1,2,3-Triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione Synonym
- v-Triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione Synonym
- 8-Azaxanthine Synonym
- v-Triazolo[4,5-d]pyrimidine-5,7-diol Synonym
- Xanthazol Synonym
- [1,2,3]Triazolo[4,5-d]pyrimidine-5,7-diol Synonym
- NSC 756 Synonym
- 1H,4H,5H,6H,7H-[1,2,3]Triazolo[4,5-d]pyrimidine-5,7-dione Synonym
- 1H-[1,2,3]Triazolo[4,5-d]pyrimidine-5,7-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.10 g/mol | CAS Common Chemistry |
| 153.101 g/mol | RDKit | |
| 154.109 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)C=2NN=NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KVGVQTOQSNJTJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >270 °C (decomp) | CAS Common Chemistry |
| Name | 3H-1,2,3-Triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.81000000000002 Ų | RDKit |
| 107.81 Ų | RDKit | |
| 101.57 Ų | chempirical lib | |
| LogP | -0.8409000000000004 | RDKit |
| -0.8409 | RDKit | |
| Molar Refractivity | 32.808299999999996 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.028674336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 153.10 g/mol. Edit any field — others recompute live.
