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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 Mass:
129.12 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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.12 g/mol | CAS Common Chemistry |
| 129.11899999999997 g/mol | RDKit | |
| 129.053826464 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C(OC)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8) | CAS Common Chemistry |
| InChI Key | InChIKey=AMHDHUVBOKXALL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.17000000000001 Ų | RDKit |
| LogP | -0.4707000000000001 | RDKit |
| Molar Refractivity | 29.21979999999999 | RDKit |
