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Rizatriptan
CAS: 144034-80-0 | C15H19N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144034-80-0
Molecular Formula:
C15H19N5
Molecular Mass:
269.35 g/mol
Names and Synonyms:
Rizatriptan
1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-
N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine
MK 462 free base
Rizatriptan
Risatriptan
N,N-Dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethylamine
3-[2-(Dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)indole
2-(5-((1H-1,2,4-Triazol-1-yl)methyl)-1H-indol-3-yl)-N,N-dimethylethanamine
Identifiers:
SMILES:
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChI:
InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
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 | 269.35 g/mol | CAS Common Chemistry |
| 269.35200000000003 g/mol | RDKit | |
| 269.164045608 g/mol | RDKit | |
| Canonical SMILES | N=1C=NN(C1)CC=2C=CC=3NC=C(C3C2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULFRLSNUDGIQQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rizatriptan | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 49.74 Ų | RDKit |
| LogP | 1.9118000000000002 | RDKit |
| Molar Refractivity | 79.68070000000003 | RDKit |
