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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
Names and Synonyms:
5-Ethyl-2,4-Dihydro-4-(2-Phenoxyethyl)-3H-1,2,4-Triazol-3-One
3H-1,2,4-Triazol-3-one, 5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-
5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one
4-(2-Phenoxyethyl)-5-ethyl-1,2,4-triazol-3-one
3-Ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
Identifiers:
SMILES:
CCc1nnc(O)n1CCOc1ccccc1
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)
Key Properties
Melting Point
135-138 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 233.27 g/mol | CAS Common Chemistry |
| 233.271 g/mol | RDKit | |
| 233.11642672 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.17 Ų | RDKit |
| LogP | 1.6250999999999998 | RDKit |
| Molar Refractivity | 63.00180000000004 | RDKit |
