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Molecule
Triethylenemelamine
CAS: 51-18-3 · C9H12N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-18-3
- Molecular Formula
- C9H12N6
- Molecular Mass
- 204.24 g/mol
Identifiers
CAS Registry Number
51-18-3
SMILES
C1CN1c1nc(N2CC2)nc(N2CC2)n1
InChI Key
IUCJMVBFZDHPDX-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2
Names and Synonyms
- Triethylenemelamine Synonym
- 1,3,5-Triazine, 2,4,6-tris(1-aziridinyl)- Synonym
- s-Triazine, 2,4,6-tris(1-aziridinyl)- Synonym
- 2,4,6-Tris(1-aziridinyl)-1,3,5-triazine Synonym
- ENT 25296 Synonym
- Persistol Ho 1/193 Synonym
- Tretamine Synonym
- Triaziridinyl triazine Synonym
- Triethylenemelamine Synonym
- 2,4,6-Triethylenimino-s-triazine Synonym
- 2,4,6-Tris(1-aziridinyl)-s-triazine Synonym
- 2,4,6-Tris(ethylenimino)-s-triazine Synonym
- Tris(ethyleneimino)triazine Synonym
- 2,4,6-Tris(ethyleneimino)-s-triazine Synonym
- Trisaziridinyltriazine Synonym
- TEM Synonym
- Tretamin Synonym
- Triamelin Synonym
- NSC 9706 Synonym
- Persistol Hoe 1/193 Synonym
- SK 1133 Synonym
- Tem-Simes Synonym
- TEM (cytostatic) Synonym
- DRP 859025 Synonym
- M 9500 Synonym
- R 246 Synonym
- TAT Synonym
- TET Synonym
- Triethanomelamine Synonym
- Persistol Synonym
- 2,4,6-Tri(aziridin-1-yl)-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.24 g/mol | CAS Common Chemistry |
| 204.23699999999997 g/mol | RDKit | |
| 204.237 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(=NC1N2CC2)N3CC3)N4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IUCJMVBFZDHPDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C (decomp) | CAS Common Chemistry |
| Name | Triethylenemelamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.7 Ų | RDKit |
| 46.11 Ų | chempirical lib | |
| LogP | -0.6683999999999999 | RDKit |
| -0.6684 | RDKit | |
| Molar Refractivity | 56.46600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 204.11234438399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 204.24 g/mol. Edit any field — others recompute live.
