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Molecule
Triazolam
CAS: 28911-01-5 · C17H12Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28911-01-5
- Molecular Formula
- C17H12Cl2N4
- Molecular Mass
- 343.22 g/mol
Identifiers
CAS Registry Number
28911-01-5
SMILES
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChI Key
JOFWLTCLBGQGBO-UHFFFAOYSA-N
InChI
InChI=1S/C17H12Cl2N4/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
- Triazolam Common Name
- 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-methyl- Synonym
- 4H-s-Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(o-chlorophenyl)-1-methyl- Synonym
- 8-Chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine Synonym
- 8-Chloro-1-methyl-6-(o-chlorophenyl)-4H-s-triazolo[4,3-a][1,4]benzodiazepine Synonym
- Triazolam Synonym
- U 33030 Synonym
- Halcion Synonym
- D II-18-2 Synonym
- Novodorm Synonym
- Songar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.22 g/mol | CAS Common Chemistry |
| 343.21700000000004 g/mol | RDKit | |
| 343.217 g/mol | RDKit | |
| 343.211 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4C=CC=CC4Cl | CAS Common Chemistry |
| InChI | InChI=1S/C17H12Cl2N4/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=JOFWLTCLBGQGBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-235 °C | CAS Common Chemistry |
| Name | Triazolam | 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 | 4.233520000000002 | RDKit |
| 4.2335 | RDKit | |
| Molar Refractivity | 91.90100000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 342.043901744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 343.22 g/mol. Edit any field — others recompute live.
