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5,7-Dimethoxy[1,2,4]Triazolo[1,5-A]Pyrimidin-2-Amine
CAS: 13223-43-3 | C7H9N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13223-43-3
Molecular Formula:
C7H9N5O2
Molecular Mass:
195.18 g/mol
Names and Synonyms:
5,7-Dimethoxy[1,2,4]Triazolo[1,5-A]Pyrimidin-2-Amine
[1,2,4]Triazolo[1,5-a]pyrimidin-2-amine, 5,7-dimethoxy-
s-Triazolo[1,5-a]pyrimidine, 2-amino-5,7-dimethoxy-
5,7-Dimethoxy[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
2-Amino-5,7-dimethoxy-1,2,4-triazolo[1,5-a]pyrimidine
Identifiers:
SMILES:
COc1cc(OC)n2[nH]c(=N)nc2n1
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)
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 | 195.18 g/mol | CAS Common Chemistry |
| 195.18200000000002 g/mol | RDKit | |
| 195.075624528 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 46.296400000000006 | RDKit |
