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Molecule
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
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Basic Information
- CAS Registry Number
- 40054-73-7
- Molecular Formula
- C17H16N4S
- Molecular Mass
- 308.41 g/mol
Identifiers
CAS Registry Number
40054-73-7
SMILES
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1
InChI Key
JIOBORXCOGMHSV-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Ethyl-9-Methyl-4-Phenyl-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, 2-ethyl-9-methyl-4-phenyl- Synonym
- 2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.41 g/mol | CAS Common Chemistry |
| 308.40999999999997 g/mol | RDKit | |
| 309.411 g/mol | chempirical lib | |
| 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 |
| 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 | 3.550620000000002 | RDKit |
| 3.5506 | RDKit | |
| Molar Refractivity | 89.13600000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| Exact Mass | 308.109567512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 308.41 g/mol. Edit any field — others recompute live.
