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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 Weight:
141.24999999999997 g/mol
Names and Synonyms:
1-Trimethylsilyl-1,2,4-Triazole
1-Trimethylsilyl-1H-1,2,4-triazole
1-(Trimethylsilyl)triazole
N-(Trimethylsilyl)triazole
1-Trimethylsilyl-1,2,4-triazole
1-(Trimethylsilyl)-1H-1,2,4-triazole
1H-1,2,4-Triazole, 1-(trimethylsilyl)-
Identifiers:
SMILES:
C[Si](C)(C)n1cncn1
InChI:
InChI=1S/C5H11N3Si/c1-9(2,3)8-5-6-4-7-8/h4-5H,1-3H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 141.25 g/mol | Legacy Database |
density | 0.99 g/cm³ | Legacy Database |
cas-boiling-point | 74 °C @ Press: 12 Torr None | Legacy Database |
cas-canonical-smile | N=1C=NN(C1)[Si](C)(C)C None | Legacy Database |
cas-density | 0.989 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/C5H11N3Si/c1-9(2,3)8-5-6-4-7-8/h4-5H,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=WPSPBNRWECRRPK-UHFFFAOYSA-N None | Legacy Database |
cas-name | 1-Trimethylsilyl-1,2,4-triazole None | Legacy Database |
LogP | 0.9610999999999998 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 141.24999999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 141.072223882 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 30.71 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 38.766000000000005 | RDKit |