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Molecule
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
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Basic Information
- CAS Registry Number
- 145202-66-0
- Molecular Formula
- C22H25N5O2
- Molecular Mass
- 391.48 g/mol
Identifiers
CAS Registry Number
145202-66-0
SMILES
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1
InChI Key
JPRXYLQNJJVCMZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 1H-Indole-3-Ethanamine, N,N-Dimethyl-5-(1H-1,2,4-Triazol-1-Ylmethyl)-, Benzoate (1:1) Synonym
- 1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, benzoate (1:1) Synonym
- 1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, monobenzoate Synonym
- MK 462 Synonym
- Rizatriptan benzoate Synonym
- Maxalt Synonym
- Rizora Synonym
- Rizact 5 Synonym
- Ritza Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 391.48 g/mol | CAS Common Chemistry |
| 391.47500000000014 g/mol | RDKit | |
| 391.475 g/mol | RDKit | |
| 393.491 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 87.04 Ų | RDKit |
| 88.7 Ų | chempirical lib | |
| LogP | 3.2966000000000015 | RDKit |
| 3.2966 | RDKit | |
| Molar Refractivity | 113.08200000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| Exact Mass | 391.20082504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 391.48 g/mol. Edit any field — others recompute live.
