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Molecule
1,1-Dimethylethyl 1H-1,2,4-Triazole-1-Carboxylate
CAS: 41864-24-8 · C7H11N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41864-24-8
- Molecular Formula
- C7H11N3O2
- Molecular Mass
- 169.18 g/mol
Identifiers
CAS Registry Number
41864-24-8
SMILES
CC(C)(C)OC(=O)n1cncn1
InChI Key
XWUFRDJEUOAMNW-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 1H-1,2,4-Triazole-1-Carboxylate Systematic Name
- 1H-1,2,4-Triazole-1-carboxylic acid, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 1H-1,2,4-triazole-1-carboxylate Synonym
- 1-Boc-1H-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| 169.184 g/mol | RDKit | |
| 170.192 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)N1N=CN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWUFRDJEUOAMNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 1H-1,2,4-triazole-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.010000000000005 Ų | RDKit |
| 57.01 Ų | RDKit | |
| 62.69 Ų | chempirical lib | |
| LogP | 1.0613 | RDKit |
| Molar Refractivity | 41.65400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 169.085126592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 169.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11N3O2.
