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Molecule
8-Chloro-6-(2-Fluorophenyl)-1-Methyl-4H-[1,2,4]Triazolo[4,3-A][1,4]Benzodiazepine
CAS: 28910-91-0 · C17H12ClFN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28910-91-0
- Molecular Formula
- C17H12ClFN4
- Molecular Mass
- 326.76 g/mol
Identifiers
CAS Registry Number
28910-91-0
SMILES
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChI Key
MPZVLJCMGPYWQQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H12ClFN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
Names and Synonyms
- 8-Chloro-6-(2-Fluorophenyl)-1-Methyl-4H-[1,2,4]Triazolo[4,3-A][1,4]Benzodiazepine Systematic Name
- 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl- Synonym
- 4H-s-Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(o-fluorophenyl)-1-methyl- Synonym
- 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine Synonym
- 8-Chloro-1-methyl-6-(o-fluorophenyl)-4H-s-triazolo[4,3-a][1,4]benzodiazepine Synonym
- Ro 11-5073/000 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.76 g/mol | CAS Common Chemistry |
| 326.76200000000006 g/mol | RDKit | |
| 326.762 g/mol | RDKit | |
| 326.759 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=CC1C2=NCC3=NN=C(N3C=4C=CC(Cl)=CC24)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H12ClFN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MPZVLJCMGPYWQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.07 Ų | RDKit |
| 40.09 Ų | chempirical lib | |
| LogP | 3.7192200000000017 | RDKit |
| 3.7192 | RDKit | |
| Molar Refractivity | 86.84900000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 326.073452284 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
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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 = 326.76 g/mol. Edit any field — others recompute live.
