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1H-Indole-3-Ethanamine, N,N-Dimethyl-5-(1H-1,2,4-Triazol-1-Ylmethyl)-, Benzoate (1:1)
CAS: 145202-66-0 | C22H25N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
145202-66-0
Molecular Formula:
C22H25N5O2
Molecular Mass:
391.48 g/mol
Names and Synonyms:
1H-Indole-3-Ethanamine, N,N-Dimethyl-5-(1H-1,2,4-Triazol-1-Ylmethyl)-, Benzoate (1:1)
1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, benzoate (1:1)
1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, monobenzoate
MK 462
Rizatriptan benzoate
Maxalt
Rizora
Rizact 5
Ritza
Identifiers:
SMILES:
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1
InChI:
InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)
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 | 391.48 g/mol | CAS Common Chemistry |
| 391.47500000000014 g/mol | RDKit | |
| 391.20082504 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1.N=1C=NN(C1)CC=2C=CC=3NC=C(C3C2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JPRXYLQNJJVCMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, benzoate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 87.04 Ų | RDKit |
| LogP | 3.2966000000000015 | RDKit |
| Molar Refractivity | 113.08200000000002 | RDKit |
