Back to Search
4-(2-Chlorophenyl)-2-Ethyl-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine
CAS: 40054-68-0 | C16H13ClN4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40054-68-0
Molecular Formula:
C16H13ClN4S
Molecular Mass:
328.83 g/mol
Names and Synonyms:
4-(2-Chlorophenyl)-2-Ethyl-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 4-(2-chlorophenyl)-2-ethyl-
4-(2-Chlorophenyl)-2-ethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
Metizolam
Identifiers:
SMILES:
CCc1cc2c(s1)-n1cnnc1CN=C2c1ccccc1Cl
InChI:
InChI=1S/C16H13ClN4S/c1-2-10-7-12-15(11-5-3-4-6-13(11)17)18-8-14-20-19-9-21(14)16(12)22-10/h3-7,9H,2,8H2,1H3
Key Properties
Melting Point
153-154 °C
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 | 328.83 g/mol | CAS Common Chemistry |
| 328.828 g/mol | RDKit | |
| 328.05494509600004 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=CC1C2=NCC3=NN=CN3C=4SC(=CC24)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H13ClN4S/c1-2-10-7-12-15(11-5-3-4-6-13(11)17)18-8-14-20-19-9-21(14)16(12)22-10/h3-7,9H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQSSWDKQLVBUQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | 4-(2-Chlorophenyl)-2-ethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.07 Ų | RDKit |
| LogP | 3.8956000000000026 | RDKit |
| Molar Refractivity | 89.40900000000002 | RDKit |
