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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
Names and Synonyms:
Trichlormethiazide
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(dichloromethyl)-3,4-dihydro-, 1,1-dioxide
6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
6-Chloro-3-(dichloromethyl)-3,4-dihydro-7-sulfamyl-1,2,4-benzothiadiazine-1,1-dioxide
3-Dichloromethyl-6-chloro-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxide
3-Dichloromethyl-6-chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
Esmarin
Fluitran
Flutra
Hydrotrichlorothiazide
Metahydrin
Nakva
Naqua
Trichlormetazid
Trichlormethiazide
Trichloromethiazide
Trichlormethiazid
6-Chloro-3-dichloromethyl-3,4-dihydro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
Ciba 7057-Su
Flurese
Gangesol
Diurazida
Diuroral
Tachionin
Anatran
Carvacron
Intromene
Salirom
Naquival
Metatensin
Kubacron
Tolcasone
3-Dichloromethylhydrochlorothiazide
Aponorin
Achletin
Diurese
Triflumen
Naquasone
Anistadin
NSC 61560
Identifiers:
SMILES:
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
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)
Key Properties
Melting Point
270 °C (decomp)
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 | 380.66 g/mol | CAS Common Chemistry |
| 380.66200000000003 g/mol | RDKit | |
| 378.902180776 g/mol | RDKit | |
| 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 |
| LogP | 0.8210000000000004 | RDKit |
| Molar Refractivity | 76.05140000000002 | RDKit |
