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3H-1,2,3-Triazolo[4,5-D]Pyrimidin-7-Amine
CAS: 1123-54-2 | C4H4N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1123-54-2
Molecular Formula:
C4H4N6
Molecular Weight:
136.118 g/mol
Names and Synonyms:
3H-1,2,3-Triazolo[4,5-D]Pyrimidin-7-Amine
3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine
1H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine
1H-v-Triazolo[4,5-d]pyrimidine, 7-amino-
7-Amino-1-v-triazolo[d]pyrimidine
8-Azaadenine
7-Amino-v-triazolo[d]pyrimidine
6-Amino-8-azapurine
8-Aza-6-aminopurine
NSC 32797
Identifiers:
SMILES:
Nc1ncnc2[nH]nnc12
InChI:
InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.12 g/mol | Legacy Database |
| cas-canonical-smile | N1=NC=2N=CN=C(N)C2N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=HRYKDUPGBWLLHO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >300 °C None | Legacy Database |
| cas-name | 3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine None | Legacy Database |
| LogP | -0.6699000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.049744128 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 | 93.37 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.891099999999994 | RDKit |
