Back to Search
2,4-Dihydro-5-Methoxy-4-Methyl-3H-1,2,4-Triazol-3-One
CAS: 135302-13-5 | C4H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135302-13-5
Molecular Formula:
C4H7N3O2
Molecular Weight:
129.11899999999997 g/mol
Names and Synonyms:
2,4-Dihydro-5-Methoxy-4-Methyl-3H-1,2,4-Triazol-3-One
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-methoxy-4-methyl-
2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one
5-Methoxy-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
3-Methoxy-4-methyl-1H-1,2,4-triazol-5-one
3-Methoxy-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
Identifiers:
SMILES:
COc1nnc(O)n1C
InChI:
InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.11899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.053826464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.17000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.4707000000000001 | RDKit |
| molecular_mass | 129.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NN=C(OC)N1C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8) None | Legacy Database |
| cas-inchi-key | InChIKey=AMHDHUVBOKXALL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.21979999999999 | RDKit |
