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Trichlormethiazide
CAS: 133-67-5 | C8H8Cl3N3O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133-67-5
- Molecular Formula
- C8H8Cl3N3O4S2
- Molecular Mass
- 380.66 g/mol
Identifiers
CAS Registry Number
133-67-5
SMILES
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChI Key
LMJSLTNSBFUCMU-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)
Names and Synonyms
- Trichlormethiazide Synonym
- 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(dichloromethyl)-3,4-dihydro-, 1,1-dioxide Synonym
- 6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide Synonym
- 6-Chloro-3-(dichloromethyl)-3,4-dihydro-7-sulfamyl-1,2,4-benzothiadiazine-1,1-dioxide Synonym
- 3-Dichloromethyl-6-chloro-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxide Synonym
- 3-Dichloromethyl-6-chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide Synonym
- Esmarin Synonym
- Fluitran Synonym
- Flutra Synonym
- Hydrotrichlorothiazide Synonym
- Metahydrin Synonym
- Nakva Synonym
- Naqua Synonym
- Trichlormetazid Synonym
- Trichlormethiazide Synonym
- Trichloromethiazide Synonym
- Trichlormethiazid Synonym
- 6-Chloro-3-dichloromethyl-3,4-dihydro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide Synonym
- Ciba 7057-Su Synonym
- Flurese Synonym
- Gangesol Synonym
- Diurazida Synonym
- Diuroral Synonym
- Tachionin Synonym
- Anatran Synonym
- Carvacron Synonym
- Intromene Synonym
- Salirom Synonym
- Naquival Synonym
- Metatensin Synonym
- Kubacron Synonym
- Tolcasone Synonym
- 3-Dichloromethylhydrochlorothiazide Synonym
- Aponorin Synonym
- Achletin Synonym
- Diurese Synonym
- Triflumen Synonym
- Naquasone Synonym
- Anistadin Synonym
- NSC 61560 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.66 g/mol | CAS Common Chemistry |
| 380.66200000000003 g/mol | RDKit | |
| 380.662 g/mol | RDKit | |
| 380.639 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=LMJSLTNSBFUCMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C (decomp) | CAS Common Chemistry |
| Name | Trichlormethiazide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.35999999999999 Ų | RDKit |
| 118.36 Ų | RDKit | |
| LogP | 0.8210000000000004 | RDKit |
| 0.821 | RDKit | |
| Molar Refractivity | 76.05140000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 378.902180776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
