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Molecule
Methyl 1H-1,2,4-Triazole-5-Carboxylate
CAS: 4928-88-5 · C4H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4928-88-5
- Molecular Formula
- C4H5N3O2
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
4928-88-5
SMILES
COC(=O)c1nc[nH]n1
InChI Key
QMPFMODFBNEYJH-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
Names and Synonyms
- Methyl 1H-1,2,4-Triazole-5-Carboxylate Systematic Name
- 1H-1,2,4-Triazole-5-carboxylic acid, methyl ester Synonym
- s-Triazole-3-carboxylic acid, methyl ester Synonym
- 1H-1,2,4-Triazole-3-carboxylic acid, methyl ester Synonym
- Methyl 1H-1,2,4-triazole-5-carboxylate Synonym
- Methyl 1,2,4-triazole-3-carboxylate Synonym
- 3-Methoxycarbonyl-1,2,4-triazole Synonym
- Methyl 1H-1,2,4-triazole-3-carboxylate Synonym
- Methyl 1-[1,2,4]triazole-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.10300000000001 g/mol | RDKit | |
| 127.103 g/mol | RDKit | |
| 128.111 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=NN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=QMPFMODFBNEYJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C (decomp) | CAS Common Chemistry |
| Name | Methyl 1H-1,2,4-triazole-5-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| 62.69 Ų | chempirical lib | |
| LogP | -0.4087 | RDKit |
| Molar Refractivity | 27.722199999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 127.0381764 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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120
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20
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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 = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O2.
