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2-(2-Ethoxyphenyl)-5-Methyl-7-Propyl-3H-Imidazo[5,1-F][1,2,4]Triazin-4-One
CAS: 224789-21-3 | C17H20N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
224789-21-3
Molecular Formula:
C17H20N4O2
Molecular Mass:
312.37 g/mol
Names and Synonyms:
2-(2-Ethoxyphenyl)-5-Methyl-7-Propyl-3H-Imidazo[5,1-F][1,2,4]Triazin-4-One
Imidazo[5,1-f][1,2,4]triazin-4(1H)-one, 2-(2-ethoxyphenyl)-5-methyl-7-propyl-
2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one
2-(2-Ethoxyphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
2-(2-Ethoxyphenyl)-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one
2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(3H)-one
Identifiers:
SMILES:
CCCc1nc(C)c2c(=O)nc(-c3ccccc3OCC)[nH]n12
InChI:
InChI=1S/C17H20N4O2/c1-4-8-14-18-11(3)15-17(22)19-16(20-21(14)15)12-9-6-7-10-13(12)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,22)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.37 g/mol | CAS Common Chemistry |
| 312.37300000000005 g/mol | RDKit | |
| 312.15862588000005 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NN2C(=NC(=C12)C)CCC)C=3C=CC=CC3OCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N4O2/c1-4-8-14-18-11(3)15-17(22)19-16(20-21(14)15)12-9-6-7-10-13(12)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=YRRWQMBIMZMVDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Ethoxyphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.28 Ų | RDKit |
| LogP | 2.7442200000000003 | RDKit |
| Molar Refractivity | 88.94470000000004 | RDKit |
