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Molecule
Methyl 5-Amino-1H-1,2,4-Triazole-3-Carboxylate
CAS: 3641-14-3 · C4H6N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3641-14-3
- Molecular Formula
- C4H6N4O2
- Molecular Mass
- 142.12 g/mol
Identifiers
CAS Registry Number
3641-14-3
SMILES
COC(=O)c1n[nH]c(=N)[nH]1
InChI Key
OSZNPKRMPBUQLB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)
Names and Synonyms
- Methyl 5-Amino-1H-1,2,4-Triazole-3-Carboxylate Systematic Name
- 1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-, methyl ester Synonym
- s-Triazole-3-carboxylic acid, 5-amino-, methyl ester Synonym
- 3-Amino-5-(methoxycarbonyl)-1,2,4-triazole Synonym
- Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate Synonym
- NSC 139097 Synonym
- 5-Amino-1H-[1,2,4]triazole-3-carboxylic acid methyl ester Synonym
- 3-Amino-1,2,4-triazole-5-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.12 g/mol | CAS Common Chemistry |
| 142.11800000000002 g/mol | RDKit | |
| 142.118 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NN=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OSZNPKRMPBUQLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C (decomp) | CAS Common Chemistry |
| Name | Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.62 Ų | RDKit |
| LogP | -0.9961300000000002 | RDKit |
| -0.9961 | RDKit | |
| Molar Refractivity | 30.132600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 142.049075432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 142.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N4O2.
