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Molecule
3H-1,2,3-Triazolo[4,5-D]Pyrimidin-7-Amine
CAS: 1123-54-2 · C4H4N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1123-54-2
- Molecular Formula
- C4H4N6
- Molecular Mass
- 136.12 g/mol
Identifiers
CAS Registry Number
1123-54-2
SMILES
Nc1ncnc2[nH]nnc12
InChI Key
HRYKDUPGBWLLHO-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)
Names and Synonyms
- 3H-1,2,3-Triazolo[4,5-D]Pyrimidin-7-Amine Synonym
- 3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine Synonym
- 1H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine Synonym
- 1H-v-Triazolo[4,5-d]pyrimidine, 7-amino- Synonym
- 7-Amino-1-v-triazolo[d]pyrimidine Synonym
- 8-Azaadenine Synonym
- 7-Amino-v-triazolo[d]pyrimidine Synonym
- 6-Amino-8-azapurine Synonym
- 8-Aza-6-aminopurine Synonym
- NSC 32797 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.12 g/mol | CAS Common Chemistry |
| 136.118 g/mol | RDKit | |
| 137.126 g/mol | chempirical lib | |
| Canonical SMILES | N1=NC=2N=CN=C(N)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HRYKDUPGBWLLHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine | 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 | 93.37 Ų | RDKit |
| 87.46 Ų | chempirical lib | |
| LogP | -0.6699000000000004 | RDKit |
| -0.6699 | RDKit | |
| Molar Refractivity | 33.891099999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.049744128 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.
External Resources
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MW = 136.12 g/mol. Edit any field — others recompute live.
