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Molecule
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
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Basic Information
- CAS Registry Number
- 224789-21-3
- Molecular Formula
- C17H20N4O2
- Molecular Mass
- 312.37 g/mol
Identifiers
CAS Registry Number
224789-21-3
SMILES
CCCc1nc(C)c2c(=O)nc(-c3ccccc3OCC)[nH]n12
InChI Key
YRRWQMBIMZMVDB-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(2-Ethoxyphenyl)-5-Methyl-7-Propyl-3H-Imidazo[5,1-F][1,2,4]Triazin-4-One Systematic Name
- Imidazo[5,1-f][1,2,4]triazin-4(1H)-one, 2-(2-ethoxyphenyl)-5-methyl-7-propyl- Synonym
- 2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one Synonym
- 2-(2-Ethoxyphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one Synonym
- 2-(2-Ethoxyphenyl)-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one Synonym
- 2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.37 g/mol | CAS Common Chemistry |
| 312.37300000000005 g/mol | RDKit | |
| 312.373 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.28 Ų | RDKit |
| 66.03 Ų | chempirical lib | |
| LogP | 2.7442200000000003 | RDKit |
| 2.7442 | RDKit | |
| Molar Refractivity | 88.94470000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 312.15862588000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 312.37 g/mol. Edit any field — others recompute live.
