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Molecule
Azocyclotin
CAS: 41083-11-8 · C20H35N3Sn
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41083-11-8
- Molecular Formula
- C20H35N3Sn
- Molecular Mass
- 436.2319999999999 g/mol
Identifiers
CAS Registry Number
41083-11-8
SMILES
[CH]1CCCCC1.[CH]1CCCCC1.[CH]1CCCCC1.[Sn+].c1nc[n-]n1
InChI Key
ONHBDDJJTDTLIR-UHFFFAOYSA-N
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
Names and Synonyms
- Azocyclotin Common Name
- 1H-1,2,4-Triazole, 1-(tricyclohexylstannyl)- Synonym
- 1-(Tricyclohexylstannyl)-1H-1,2,4-triazole Synonym
- Tricyclotin Synonym
- Azocyclotin Synonym
- Peropal Synonym
- BAY-BUE 1452 Synonym
- Caligur 500SC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 436.2319999999999 g/mol | RDKit |
| 437.1852928200001 g/mol | RDKit | |
| 436.232 g/mol | RDKit | |
| 440.263 g/mol | chempirical lib | |
| 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 |
| 36.75 Ų | chempirical lib | |
| LogP | 5.517370000000005 | RDKit |
| 5.5174 | RDKit | |
| Molar Refractivity | 103.26100000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 436.23 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 436.23 g/mol. Edit any field — others recompute live.
