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Molecule
1-Trimethylsilyl-1,2,4-Triazole
CAS: 18293-54-4 · C5H11N3Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18293-54-4
- Molecular Formula
- C5H11N3Si
- Molecular Mass
- 141.25 g/mol
Identifiers
CAS Registry Number
18293-54-4
SMILES
C[Si](C)(C)n1cncn1
InChI Key
WPSPBNRWECRRPK-UHFFFAOYSA-N
InChI
InChI=1S/C5H11N3Si/c1-9(2,3)8-5-6-4-7-8/h4-5H,1-3H3
Names and Synonyms
- 1-Trimethylsilyl-1,2,4-Triazole Systematic Name
- 1H-1,2,4-Triazole, 1-(trimethylsilyl)- Synonym
- 1-(Trimethylsilyl)-1H-1,2,4-triazole Synonym
- 1-Trimethylsilyl-1,2,4-triazole Synonym
- N-(Trimethylsilyl)triazole Synonym
- 1-(Trimethylsilyl)triazole Synonym
- 1-Trimethylsilyl-1H-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.25 g/mol | CAS Common Chemistry |
| 141.24999999999997 g/mol | RDKit | |
| 142.258 g/mol | chempirical lib | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.989 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N=1C=NN(C1)[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11N3Si/c1-9(2,3)8-5-6-4-7-8/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPSPBNRWECRRPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Trimethylsilyl-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.71 Ų | RDKit |
| LogP | 0.9610999999999998 | RDKit |
| 0.9611 | RDKit | |
| Molar Refractivity | 38.766000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 141.072223882 g/mol | RDKit |
| Boiling Point | 74 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 141.25 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
