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Molecule
5,7-Dimethoxy[1,2,4]Triazolo[1,5-A]Pyrimidin-2-Amine
CAS: 13223-43-3 · C7H9N5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13223-43-3
- Molecular Formula
- C7H9N5O2
- Molecular Mass
- 195.18 g/mol
Identifiers
CAS Registry Number
13223-43-3
SMILES
COc1cc(OC)n2[nH]c(=N)nc2n1
InChI Key
SJEIPAUSEWIHJI-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N5O2/c1-13-4-3-5(14-2)12-7(9-4)10-6(8)11-12/h3H,1-2H3,(H2,8,11)
Names and Synonyms
- 5,7-Dimethoxy[1,2,4]Triazolo[1,5-A]Pyrimidin-2-Amine Systematic Name
- [1,2,4]Triazolo[1,5-a]pyrimidin-2-amine, 5,7-dimethoxy- Synonym
- s-Triazolo[1,5-a]pyrimidine, 2-amino-5,7-dimethoxy- Synonym
- 5,7-Dimethoxy[1,2,4]triazolo[1,5-a]pyrimidin-2-amine Synonym
- 2-Amino-5,7-dimethoxy-1,2,4-triazolo[1,5-a]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.18 g/mol | CAS Common Chemistry |
| 195.18200000000002 g/mol | RDKit | |
| 195.182 g/mol | RDKit | |
| 196.19 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(=NN2C1N=C(OC)C=C2OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N5O2/c1-13-4-3-5(14-2)12-7(9-4)10-6(8)11-12/h3H,1-2H3,(H2,8,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SJEIPAUSEWIHJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,7-Dimethoxy[1,2,4]triazolo[1,5-a]pyrimidin-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.29 Ų | RDKit |
| LogP | -0.4459300000000003 | RDKit |
| -0.4459 | RDKit | |
| Molar Refractivity | 46.296400000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 195.075624528 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 |
|---|
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 = 195.18 g/mol. Edit any field — others recompute live.
