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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
Loading 3D structure...
Basic Information
CAS Registry Number:
28910-91-0
Molecular Formula:
C17H12ClFN4
Molecular Mass:
326.76 g/mol
Names and Synonyms:
8-Chloro-6-(2-Fluorophenyl)-1-Methyl-4H-[1,2,4]Triazolo[4,3-A][1,4]Benzodiazepine
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl-
4H-s-Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(o-fluorophenyl)-1-methyl-
8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
8-Chloro-1-methyl-6-(o-fluorophenyl)-4H-s-triazolo[4,3-a][1,4]benzodiazepine
Ro 11-5073/000
Identifiers:
SMILES:
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 326.76 g/mol | CAS Common Chemistry |
| 326.76200000000006 g/mol | RDKit | |
| 326.073452284 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.07 Ų | RDKit |
| LogP | 3.7192200000000017 | RDKit |
| Molar Refractivity | 86.84900000000003 | RDKit |
