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Molecule
5-Ethyl-2,4-Dihydro-4-(2-Phenoxyethyl)-3H-1,2,4-Triazol-3-One
CAS: 95885-13-5 · C12H15N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95885-13-5
- Molecular Formula
- C12H15N3O2
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
95885-13-5
SMILES
CCc1nnc(O)n1CCOc1ccccc1
InChI Key
STUGRPIYVZOYAH-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O2/c1-2-11-13-14-12(16)15(11)8-9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
Names and Synonyms
- 5-Ethyl-2,4-Dihydro-4-(2-Phenoxyethyl)-3H-1,2,4-Triazol-3-One Systematic Name
- 3H-1,2,4-Triazol-3-one, 5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)- Synonym
- 5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one Synonym
- 4-(2-Phenoxyethyl)-5-ethyl-1,2,4-triazol-3-one Synonym
- 3-Ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.271 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C(N1CCOC=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O2/c1-2-11-13-14-12(16)15(11)8-9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=STUGRPIYVZOYAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-138 °C | CAS Common Chemistry |
| Name | 5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.17 Ų | RDKit |
| 57.19 Ų | chempirical lib | |
| LogP | 1.6250999999999998 | RDKit |
| 1.6251 | RDKit | |
| Molar Refractivity | 63.00180000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 233.11642672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 233.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N3O2.
