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3-Chloromethyl-1,2,4-Triazolin-5-One
CAS: 252742-72-6 | C3H4ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
252742-72-6
Molecular Formula:
C3H4ClN3O
Molecular Weight:
133.538 g/mol
Names and Synonyms:
3-Chloromethyl-1,2,4-Triazolin-5-One
5-Chloromethyl-2,3-dihydro-4H-1,2,4-triazol-3-one
5-(Chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
3-Chloromethyl-1,2,4-triazolin-5-one
5-Chloromethyl-2H-1,2,4-triazolin-3-one
5-(Chloromethyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro-
Identifiers:
SMILES:
Oc1n[nH]c(CCl)n1
InChI:
InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.538 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.004289428 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.800000000000004 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.24909999999999993 | RDKit |
| molecular_mass | 133.54 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NN=C(N1)CCl None | Legacy Database |
| cas-inchi | InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=ZLRBJVJEQXBAAI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Chloromethyl-1,2,4-triazolin-5-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.604499999999994 | RDKit |
