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Molecule
1H-1,2,4-Triazole-1-Carboximidamide, Hydrochloride (1:1)
CAS: 19503-26-5 · C3H6ClN5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19503-26-5
- Molecular Formula
- C3H6ClN5
- Molecular Mass
- 147.57 g/mol
Identifiers
CAS Registry Number
19503-26-5
SMILES
Cl.N=C(N)n1cncn1
InChI Key
JDDXNENZFOOLTP-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N5.ClH/c4-3(5)8-2-6-1-7-8;/h1-2H,(H3,4,5);1H
Names and Synonyms
- 1H-1,2,4-Triazole-1-Carboximidamide, Hydrochloride (1:1) Systematic Name
- 1H-1,2,4-Triazole-1-carboximidamide, hydrochloride (1:1) Synonym
- 1H-1,2,4-Triazole-1-carboxamidine, monohydrochloride Synonym
- 1H-1,2,4-Triazole-1-carboximidamide, monohydrochloride Synonym
- [1,2,4]Triazole-1-carboxamidine hydrochloride Synonym
- 1H-1,2,4-Triazole-1-carboxamidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.57 g/mol | CAS Common Chemistry |
| 147.56900000000005 g/mol | RDKit | |
| 147.569 g/mol | RDKit | |
| 148.574 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=C(N)N1N=CN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N5.ClH/c4-3(5)8-2-6-1-7-8;/h1-2H,(H3,4,5);1H | CAS Common Chemistry |
| InChI Key | InChIKey=JDDXNENZFOOLTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-1,2,4-Triazole-1-carboximidamide, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.58 Ų | RDKit |
| 74.41 Ų | chempirical lib | |
| LogP | -0.55853 | RDKit |
| -0.5585 | RDKit | |
| -0.59 | chempirical lib | |
| Molar Refractivity | 34.58210000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.03117287199998 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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| 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.
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MW = 147.57 g/mol. Edit any field — others recompute live.
