Back to Search
Molecule
5-(4-Chlorobutyl)-1-Cyclohexyl-1H-Tetrazole
CAS: 73963-42-5 · C11H19ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73963-42-5
- Molecular Formula
- C11H19ClN4
- Molecular Mass
- 242.75 g/mol
Identifiers
CAS Registry Number
73963-42-5
SMILES
ClCCCCc1nnnn1C1CCCCC1
InChI Key
INTQSGGUSUSCTJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H19ClN4/c12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10/h10H,1-9H2
Names and Synonyms
- 5-(4-Chlorobutyl)-1-Cyclohexyl-1H-Tetrazole Synonym
- 1H-Tetrazole, 5-(4-chlorobutyl)-1-cyclohexyl- Synonym
- 5-(4-Chlorobutyl)-1-cyclohexyl-1H-tetrazole Synonym
- 1-Cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole Synonym
- 1-Cyclohexyl-5-(4-chlorobutyl)tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.75 g/mol | CAS Common Chemistry |
| 242.75399999999996 g/mol | RDKit | |
| 242.754 g/mol | RDKit | |
| 242.751 g/mol | chempirical lib | |
| Canonical SMILES | ClCCCCC1=NN=NN1C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19ClN4/c12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10/h10H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=INTQSGGUSUSCTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84.5-86.5 °C | CAS Common Chemistry |
| Name | 5-(4-Chlorobutyl)-1-cyclohexyl-1H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| 40.09 Ų | chempirical lib | |
| LogP | 2.7398000000000007 | RDKit |
| 2.7398 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 63.59700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 242.12982428799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 242.75 g/mol. Edit any field — others recompute live.
