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1H-1,2,4-Triazole-1-Carboximidamide, Hydrochloride (1:1)
CAS: 19503-26-5 | C3H6ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19503-26-5
Molecular Formula:
C3H6ClN5
Molecular Weight:
147.56900000000005 g/mol
Names and Synonyms:
1H-1,2,4-Triazole-1-Carboximidamide, Hydrochloride (1:1)
1H-1,2,4-Triazole-1-carboxamidine hydrochloride
[1,2,4]Triazole-1-carboxamidine hydrochloride
1H-1,2,4-Triazole-1-carboximidamide, monohydrochloride
1H-1,2,4-Triazole-1-carboxamidine, monohydrochloride
1H-1,2,4-Triazole-1-carboximidamide, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.N=C(N)n1cncn1
InChI:
InChI=1S/C3H5N5.ClH/c4-3(5)8-2-6-1-7-8;/h1-2H,(H3,4,5);1H
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 | 147.57 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N=C(N)N1N=CN=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N5.ClH/c4-3(5)8-2-6-1-7-8;/h1-2H,(H3,4,5);1H None | Legacy Database |
| cas-inchi-key | InChIKey=JDDXNENZFOOLTP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1H-1,2,4-Triazole-1-carboximidamide, hydrochloride (1:1) None | Legacy Database |
| LogP | -0.55853 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.56900000000005 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.03117287199998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 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 | 80.58 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.58210000000001 | RDKit |
