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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 Weight:
85.066 g/mol
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
Identifiers:
SMILES:
Oc1nc[nH]n1
InChI:
InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 85.07 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=LZTSCEYDCZBRCJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 234-235 °C None | Legacy Database |
| cas-name | 2,4-Dihydro-3H-1,2,4-triazol-3-one None | Legacy Database |
| LogP | -0.4897000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 85.066 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 85.027611716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.800000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.0475 | RDKit |