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Terbuthylazine
CAS: 5915-41-3 | C9H16ClN5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5915-41-3
Molecular Formula:
C9H16ClN5
Molecular Mass:
229.72 g/mol
Names and Synonyms:
Terbuthylazine
1,3,5-Triazine-2,4-diamine, 6-chloro-N2-(1,1-dimethylethyl)-N4-ethyl-
s-Triazine, 2-(tert-butylamino)-4-chloro-6-(ethylamino)-
1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1,1-dimethylethyl)-N′-ethyl-
6-Chloro-N2-(1,1-dimethylethyl)-N4-ethyl-1,3,5-triazine-2,4-diamine
GS 13529
2-tert-Butylamino-4-chloro-6-ethylamino-s-triazine
2-Chloro-4-tert-butylamino-6-ethylamino-s-triazine
2-Chloro-4-(ethylamino)-6-(tert-butylamino)-s-triazine
Terbuthylazine
2-Chloro-4-ethylamino-6-tert-butylamino-1,3,5-triazine
Terbutylethylazine
Gardoprim
Gardeprim A 1862
G 13529
Primatol M
Terbutylazine
4-Ethylamino-6-tert-butylamino-2-chloro-S-triazine
ChlorCaragard
Terbutazine
tert-Butylazine
Tyllanex
N-tert-Butyl-6-chloro-N′-ethyl-1,3,5-triazine-2,4-diamine
6-Chloro-2-tert-butylamino-4-(ethylamino)-[1,3,5]-triazine
Click 500SC
Click
2-N-tert-Butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
Identifiers:
SMILES:
CCN=c1nc(Cl)nc(NC(C)(C)C)[nH]1
InChI:
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
Key Properties
Melting Point
177-179 °C
CAS Common Chemistry
Density
1.19 g/cm³
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 | 229.72 g/mol | CAS Common Chemistry |
| 229.715 g/mol | RDKit | |
| 229.10942319199998 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.188 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Terbuthylazine | CAS Common Chemistry |
| Canonical SMILES | ClC=1N=C(N=C(N1)NC(C)(C)C)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-179 °C | CAS Common Chemistry |
| Name | Terbuthylazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.96000000000001 Ų | RDKit |
| LogP | 1.5890999999999997 | RDKit |
| Molar Refractivity | 60.87240000000003 | RDKit |
