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Molecule
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 Mass
- 133.54 g/mol
Identifiers
CAS Registry Number
252742-72-6
SMILES
Oc1n[nH]c(CCl)n1
InChI Key
ZLRBJVJEQXBAAI-UHFFFAOYSA-N
InChI
InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
Names and Synonyms
- 3-Chloromethyl-1,2,4-Triazolin-5-One Systematic Name
- 3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro- Synonym
- 5-(Chloromethyl)-1,2-dihydro-3H-1,2,4-triazol-3-one Synonym
- 5-Chloromethyl-2H-1,2,4-triazolin-3-one Synonym
- 3-Chloromethyl-1,2,4-triazolin-5-one Synonym
- 5-(Chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one Synonym
- 5-Chloromethyl-2,3-dihydro-4H-1,2,4-triazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.54 g/mol | CAS Common Chemistry |
| 133.538 g/mol | RDKit | |
| 134.543 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NN=C(N1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZLRBJVJEQXBAAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloromethyl-1,2,4-triazolin-5-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.800000000000004 Ų | RDKit |
| 61.8 Ų | RDKit | |
| 56.62 Ų | chempirical lib | |
| LogP | 0.24909999999999993 | RDKit |
| 0.2491 | RDKit | |
| Molar Refractivity | 27.604499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 133.004289428 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.
External Resources
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MW = 133.54 g/mol. Edit any field — others recompute live.
