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Molecule
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
Identifiers
CAS Registry Number
40054-68-0
SMILES
CCc1cc2c(s1)-n1cnnc1CN=C2c1ccccc1Cl
InChI Key
NQSSWDKQLVBUQN-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(2-Chlorophenyl)-2-Ethyl-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine Synonym
- 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 4-(2-chlorophenyl)-2-ethyl- Synonym
- 4-(2-Chlorophenyl)-2-ethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine Synonym
- Metizolam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.83 g/mol | CAS Common Chemistry |
| 328.828 g/mol | RDKit | |
| 329.826 g/mol | chempirical lib | |
| 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 |
| 4 | 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 |
| 3.8956 | RDKit | |
| Molar Refractivity | 89.40900000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| Exact Mass | 328.05494509600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 328.83 g/mol. Edit any field — others recompute live.
