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Molecule
1,3,5-Triazine-2,4-Diamine
CAS: 504-08-5 · C3H5N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 504-08-5
- Molecular Formula
- C3H5N5
- Molecular Mass
- 111.11 g/mol
Identifiers
CAS Registry Number
504-08-5
SMILES
N=c1nc[nH]c(=N)[nH]1
InChI Key
VZXTWGWHSMCWGA-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)
Names and Synonyms
- 1,3,5-Triazine-2,4-Diamine Synonym
- 1,3,5-Triazine-2,4-diamine Synonym
- s-Triazine, 2,4-diamino- Synonym
- Formoguanamine Synonym
- Guanamine Synonym
- 2,6-Diamino-s-triazine Synonym
- 2,4-Diamino-s-triazine Synonym
- 4,6-Diamino-s-triazine Synonym
- Diamino-s-triazine Synonym
- 2,4-Diamino-1,3,5-triazine Synonym
- 2,6-Diamino-1,3,5-triazine Synonym
- NSC 251 Synonym
- D 2227 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.11 g/mol | CAS Common Chemistry |
| 111.10799999999999 g/mol | RDKit | |
| 111.108 g/mol | RDKit | |
| Canonical SMILES | N=1C=NC(=NC1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VZXTWGWHSMCWGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 1,3,5-Triazine-2,4-diamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.16999999999999 Ų | RDKit |
| 92.17 Ų | RDKit | |
| LogP | -1.30326 | RDKit |
| -1.3033 | RDKit | |
| Molar Refractivity | 24.647800000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.05449515999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 111.11 g/mol. Edit any field — others recompute live.
