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Molecule
5-Chloro-1H-1,2,4-Triazole
CAS: 6818-99-1 · C2H2ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6818-99-1
- Molecular Formula
- C2H2ClN3
- Molecular Mass
- 103.51 g/mol
Identifiers
CAS Registry Number
6818-99-1
SMILES
Clc1nc[nH]n1
InChI Key
QGOUKZPSCTVYLX-UHFFFAOYSA-N
InChI
InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
Names and Synonyms
- 5-Chloro-1H-1,2,4-Triazole Systematic Name
- 1H-1,2,4-Triazole, 5-chloro- Synonym
- s-Triazole, 3-chloro- Synonym
- 1H-1,2,4-Triazole, 3-chloro- Synonym
- 5-Chloro-1H-1,2,4-triazole Synonym
- 3-Chloro-1H-1,2,4-triazole Synonym
- 3-Chloro-s-triazole Synonym
- 3-Chloro-1,2,4-triazole Synonym
- NSC 153381 Synonym
- 5-Chloro-1H-[1,2,4]triazol-3-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.51 g/mol | CAS Common Chemistry |
| 103.512 g/mol | RDKit | |
| 104.517 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=QGOUKZPSCTVYLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | 5-Chloro-1H-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 0.4581 | RDKit |
| Molar Refractivity | 21.392699999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 102.99372474399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 103.51 g/mol. Edit any field — others recompute live.
