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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
Names and Synonyms:
2,4-Dihydro-3H-1,2,4-Triazol-3-One
3H-1,2,4-Triazol-3-one, 1,2-dihydro-
Δ2-1,2,4-Triazolin-5-one
s-Triazol-3-ol
1,2-Dihydro-3H-1,2,4-triazol-3-one
1H-1,2,4-Triazol-3-ol
2,4-Dihydro-3H-1,2,4-triazol-3-one
NSC 119861
NSC 153380
1,2-Dihydro-3H-1,2,4-triazole-3-one
1,2-Dihydro-1,2,4-triazol-3-one
Identifiers:
SMILES:
Oc1nc[nH]n1
InChI:
InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
Key Properties
Melting Point
234-235 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.07 g/mol | CAS Common Chemistry |
| 85.066 g/mol | RDKit | |
| 85.027611716 g/mol | RDKit | |
| 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 |
| LogP | -0.4897000000000002 | RDKit |
| Molar Refractivity | 18.0475 | RDKit |
