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Molecule
2,4-Dihydro-3H-1,2,4-Triazol-3-One
CAS: 930-33-6 · C2H3N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 930-33-6
- Molecular Formula
- C2H3N3O
- Molecular Mass
- 85.07 g/mol
Identifiers
CAS Registry Number
930-33-6
SMILES
Oc1nc[nH]n1
InChI Key
LZTSCEYDCZBRCJ-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
Names and Synonyms
- 2,4-Dihydro-3H-1,2,4-Triazol-3-One Synonym
- 3H-1,2,4-Triazol-3-one, 1,2-dihydro- Synonym
- Δ2-1,2,4-Triazolin-5-one Synonym
- s-Triazol-3-ol Synonym
- 1,2-Dihydro-3H-1,2,4-triazol-3-one Synonym
- 1H-1,2,4-Triazol-3-ol Synonym
- 2,4-Dihydro-3H-1,2,4-triazol-3-one Synonym
- NSC 119861 Synonym
- NSC 153380 Synonym
- 1,2-Dihydro-3H-1,2,4-triazole-3-one Synonym
- 1,2-Dihydro-1,2,4-triazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.07 g/mol | CAS Common Chemistry |
| 85.066 g/mol | RDKit | |
| 86.074 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=LZTSCEYDCZBRCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-235 °C | CAS Common Chemistry |
| Name | 2,4-Dihydro-3H-1,2,4-triazol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.800000000000004 Ų | RDKit |
| 61.8 Ų | RDKit | |
| 56.62 Ų | chempirical lib | |
| LogP | -0.4897000000000002 | RDKit |
| -0.4897 | RDKit | |
| Molar Refractivity | 18.0475 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 85.027611716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 85.07 g/mol. Edit any field — others recompute live.
