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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 Weight:
103.512 g/mol
Names and Synonyms:
5-Chloro-1H-1,2,4-Triazole
5-Chloro-1H-[1,2,4]triazol-3-ylamine
NSC 153381
3-Chloro-1,2,4-triazole
3-Chloro-s-triazole
3-Chloro-1H-1,2,4-triazole
5-Chloro-1H-1,2,4-triazole
1H-1,2,4-Triazole, 3-chloro-
s-Triazole, 3-chloro-
1H-1,2,4-Triazole, 5-chloro-
Identifiers:
SMILES:
Clc1nc[nH]n1
InChI:
InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,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 |
|---|
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 | 103.51 g/mol | Legacy Database |
| cas-canonical-smile | ClC1=NN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=QGOUKZPSCTVYLX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 167-168 °C None | Legacy Database |
| cas-name | 5-Chloro-1H-1,2,4-triazole None | Legacy Database |
| LogP | 0.4581 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.512 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.99372474399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 41.57 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.392699999999998 | RDKit |
