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Azocyclotin
CAS: 41083-11-8 | C20H35N3Sn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41083-11-8
Molecular Formula:
C20H35N3Sn
Molecular Mass:
436.23 g/mol
Names and Synonyms:
Azocyclotin
1H-1,2,4-Triazole, 1-(tricyclohexylstannyl)-
1-(Tricyclohexylstannyl)-1H-1,2,4-triazole
Tricyclotin
Azocyclotin
Peropal
BAY-BUE 1452
Caligur 500SC
Identifiers:
SMILES:
[CH]1CCCCC1.[CH]1CCCCC1.[CH]1CCCCC1.[Sn+].c1nc[n-]n1
InChI:
InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1
Key Properties
Melting Point
210 °C (decomp)
CAS Common Chemistry
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 |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.23 g/mol | CAS Common Chemistry |
| 436.2319999999999 g/mol | RDKit | |
| 437.1852928200001 g/mol | RDKit | |
| Canonical SMILES | N=1C=NN(C1)[Sn](C2CCCCC2)(C3CCCCC3)C4CCCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=ONHBDDJJTDTLIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C (decomp) | CAS Common Chemistry |
| Name | Azocyclotin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.88 Ų | RDKit |
| LogP | 5.517370000000005 | RDKit |
| Molar Refractivity | 103.26100000000007 | RDKit |
