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2-Ethyl-9-Methyl-4-Phenyl-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine
CAS: 40054-73-7 | C17H16N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40054-73-7
Molecular Formula:
C17H16N4S
Molecular Mass:
308.41 g/mol
Names and Synonyms:
2-Ethyl-9-Methyl-4-Phenyl-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, 2-ethyl-9-methyl-4-phenyl-
2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
Identifiers:
SMILES:
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1
InChI:
InChI=1S/C17H16N4S/c1-3-13-9-14-16(12-7-5-4-6-8-12)18-10-15-20-19-11(2)21(15)17(14)22-13/h4-9H,3,10H2,1-2H3
Key Properties
Melting Point
165-166 °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 | 308.41 g/mol | CAS Common Chemistry |
| 308.40999999999997 g/mol | RDKit | |
| 308.109567512 g/mol | RDKit | |
| Canonical SMILES | N=1N=C2N(C1C)C=3SC(=CC3C(=NC2)C=4C=CC=CC4)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H16N4S/c1-3-13-9-14-16(12-7-5-4-6-8-12)18-10-15-20-19-11(2)21(15)17(14)22-13/h4-9H,3,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JIOBORXCOGMHSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | 2-Ethyl-9-methyl-4-phenyl-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 | 3.550620000000002 | RDKit |
| Molar Refractivity | 89.13600000000001 | RDKit |
