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Molecule
Terbuthylazine
CAS: 5915-41-3 · C9H16ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5915-41-3
- Molecular Formula
- C9H16ClN5
- Molecular Mass
- 229.72 g/mol
Identifiers
CAS Registry Number
5915-41-3
SMILES
CCN=c1nc(Cl)nc(NC(C)(C)C)[nH]1
InChI Key
FZXISNSWEXTPMF-UHFFFAOYSA-N
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)
Names and Synonyms
- Terbuthylazine Synonym
- 1,3,5-Triazine-2,4-diamine, 6-chloro-N2-(1,1-dimethylethyl)-N4-ethyl- Synonym
- s-Triazine, 2-(tert-butylamino)-4-chloro-6-(ethylamino)- Synonym
- 1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1,1-dimethylethyl)-N′-ethyl- Synonym
- 6-Chloro-N2-(1,1-dimethylethyl)-N4-ethyl-1,3,5-triazine-2,4-diamine Synonym
- GS 13529 Synonym
- 2-tert-Butylamino-4-chloro-6-ethylamino-s-triazine Synonym
- 2-Chloro-4-tert-butylamino-6-ethylamino-s-triazine Synonym
- 2-Chloro-4-(ethylamino)-6-(tert-butylamino)-s-triazine Synonym
- Terbuthylazine Synonym
- 2-Chloro-4-ethylamino-6-tert-butylamino-1,3,5-triazine Synonym
- Terbutylethylazine Synonym
- Gardoprim Synonym
- Gardeprim A 1862 Synonym
- G 13529 Synonym
- Primatol M Synonym
- Terbutylazine Synonym
- 4-Ethylamino-6-tert-butylamino-2-chloro-S-triazine Synonym
- ChlorCaragard Synonym
- Terbutazine Synonym
- tert-Butylazine Synonym
- Tyllanex Synonym
- N-tert-Butyl-6-chloro-N′-ethyl-1,3,5-triazine-2,4-diamine Synonym
- 6-Chloro-2-tert-butylamino-4-(ethylamino)-[1,3,5]-triazine Synonym
- Click 500SC Synonym
- Click Synonym
- 2-N-tert-Butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.72 g/mol | CAS Common Chemistry |
| 229.715 g/mol | RDKit | |
| 229.712 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.188 g/cm3 @ 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 |
| 65.96 Ų | RDKit | |
| 61.11 Ų | chempirical lib | |
| LogP | 1.5890999999999997 | RDKit |
| 1.5891 | RDKit | |
| Molar Refractivity | 60.87240000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 229.10942319199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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.
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MW = 229.72 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
