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Pentylenetetrazole

CAS: 54-95-5 | C6H10N4

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 54-95-5
Molecular Formula: C6H10N4
Molecular Weight: 138.174 g/mol

Names and Synonyms:

Pentylenetetrazole
Pentavet
NSC 66489
NSC 5729
Coranormal
Pentrozol
Corisan
Yetrazol
Cardiol
Pentazol
Angiazol
Tetrazol
Leptazole
Korazol
Corsedrol
Korazole
Corvasol
Cenalene M
α,β-Cyclopentamethylenetetrazole
Tetrazole, (1,5-pentanediyl)-
Corazole (analeptic)
Ventrazol
1,2,3,3a-Tetrazacyclohepta-8a,2-cyclopentadiene
7,8,9,10-Tetrazabicyclo[5.3.0]-8,10-decadiene
6,7,8,9-Tetrahydro-5H-tetrazoloazepine
Tetracor
PTZ
Phrenazol
Pentylenetetrazole
Pentylenetetrazol
Pentrolone
Pentrazol
Pentetrazole
Pentetrazol
1,5-Pentamethylenetetrazole
Pentamethylenetetrazole
Metrazole
Metrazol
Leptazol
Gewazol
Deumacard
Delzol W
Cortis
Corazole
Corazol
Corasol
Coranormol
Cerebro-nicin
Cenazol
Cardiazole
Cardiazol
6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine
5H-Tetrazolo[1,5-a]azepine, 6,7,8,9-tetrahydro-

Identifiers:

SMILES:
C1CCc2nnnn2CC1
InChI:
InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2

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.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 138.17 g/mol Legacy Database
cas-boiling-point 140 °C @ Press: 6 Torr None Legacy Database
cas-canonical-smile N=1N=C2N(N1)CCCCC2 None Legacy Database
cas-inchi InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 None Legacy Database
cas-inchi-key InChIKey=CWRVKFFCRWGWCS-UHFFFAOYSA-N None Legacy Database
cas-melting-point 59.5 °C None Legacy Database
cas-name Pentylenetetrazole None Legacy Database
LogP 0.39949999999999997 RDKit

Molecular

Property Value Source
Molecular Weight 138.174 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 138.09054632 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 10 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 4 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 43.6 Ų RDKit

Molar

Property Value Source
Molar Refractivity 35.372 RDKit

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