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Molecule
Pentylenetetrazole
CAS: 54-95-5 · C6H10N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54-95-5
- Molecular Formula
- C6H10N4
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
54-95-5
SMILES
C1CCc2nnnn2CC1
InChI Key
CWRVKFFCRWGWCS-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
Names and Synonyms
- Pentylenetetrazole Common Name
- 5H-Tetrazolo[1,5-a]azepine, 6,7,8,9-tetrahydro- Synonym
- 6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine Synonym
- Cardiazol Synonym
- Cardiazole Synonym
- Cenazol Synonym
- Cerebro-nicin Synonym
- Coranormol Synonym
- Corasol Synonym
- Corazol Synonym
- Corazole Synonym
- Cortis Synonym
- Delzol W Synonym
- Deumacard Synonym
- Gewazol Synonym
- Leptazol Synonym
- Metrazol Synonym
- Metrazole Synonym
- Pentamethylenetetrazole Synonym
- 1,5-Pentamethylenetetrazole Synonym
- Pentetrazol Synonym
- Pentetrazole Synonym
- Pentrazol Synonym
- Pentrolone Synonym
- Pentylenetetrazol Synonym
- Pentylenetetrazole Synonym
- Phrenazol Synonym
- PTZ Synonym
- Tetracor Synonym
- 6,7,8,9-Tetrahydro-5H-tetrazoloazepine Synonym
- 7,8,9,10-Tetrazabicyclo[5.3.0]-8,10-decadiene Synonym
- 1,2,3,3a-Tetrazacyclohepta-8a,2-cyclopentadiene Synonym
- Ventrazol Synonym
- Corazole (analeptic) Synonym
- Tetrazole, (1,5-pentanediyl)- Synonym
- α,β-Cyclopentamethylenetetrazole Synonym
- Cenalene M Synonym
- Corvasol Synonym
- Korazole Synonym
- Corsedrol Synonym
- Korazol Synonym
- Leptazole Synonym
- Tetrazol Synonym
- Angiazol Synonym
- Pentazol Synonym
- Cardiol Synonym
- Yetrazol Synonym
- Corisan Synonym
- Pentrozol Synonym
- Coranormal Synonym
- NSC 5729 Synonym
- NSC 66489 Synonym
- Pentavet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.174 g/mol | RDKit | |
| Canonical SMILES | N=1N=C2N(N1)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CWRVKFFCRWGWCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59.5 °C | CAS Common Chemistry |
| Name | Pentylenetetrazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| 40.09 Ų | chempirical lib | |
| LogP | 0.39949999999999997 | RDKit |
| 0.3995 | RDKit | |
| Molar Refractivity | 35.372 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 138.09054632 g/mol | RDKit |
| Boiling Point | 140 °C @ 6 Torr | CAS Common Chemistry |
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
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MW = 138.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N4.
