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Molecule
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
Identifiers
CAS Registry Number
135302-13-5
SMILES
COc1nnc(O)n1C
InChI Key
AMHDHUVBOKXALL-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8)
Names and Synonyms
- 2,4-Dihydro-5-Methoxy-4-Methyl-3H-1,2,4-Triazol-3-One Synonym
- 3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-methoxy-4-methyl- Synonym
- 2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one Synonym
- 5-Methoxy-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one Synonym
- 3-Methoxy-4-methyl-1H-1,2,4-triazol-5-one Synonym
- 3-Methoxy-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.12 g/mol | CAS Common Chemistry |
| 129.11899999999997 g/mol | RDKit | |
| 129.119 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.17000000000001 Ų | RDKit |
| 60.17 Ų | RDKit | |
| 57.19 Ų | chempirical lib | |
| LogP | -0.4707000000000001 | RDKit |
| -0.4707 | RDKit | |
| Molar Refractivity | 29.21979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 129.053826464 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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| 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.
External Resources
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MW = 129.12 g/mol. Edit any field — others recompute live.
