Back to Search
Molecule
1-[(4-Hydrazinylphenyl)Methyl]-1H-1,2,4-Triazole Hydrochloride (1:2)
CAS: 212248-62-9 · C9H13Cl2N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 212248-62-9
- Molecular Formula
- C9H13Cl2N5
- Molecular Mass
- 262.14 g/mol
Identifiers
CAS Registry Number
212248-62-9
SMILES
Cl.Cl.NNc1ccc(Cn2cncn2)cc1
InChI Key
GQCFPMNGKXWANF-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N5.2ClH/c10-13-9-3-1-8(2-4-9)5-14-7-11-6-12-14;;/h1-4,6-7,13H,5,10H2;2*1H
Names and Synonyms
- 1-[(4-Hydrazinylphenyl)Methyl]-1H-1,2,4-Triazole Hydrochloride (1:2) Synonym
- 1H-1,2,4-Triazole, 1-[(4-hydrazinylphenyl)methyl]-, hydrochloride (1:2) Synonym
- 1H-1,2,4-Triazole, 1-[(4-hydrazinophenyl)methyl]-, dihydrochloride Synonym
- 1-[(4-Hydrazinylphenyl)methyl]-1H-1,2,4-triazole hydrochloride (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.14 g/mol | CAS Common Chemistry |
| 262.144 g/mol | RDKit | |
| 263.146 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C=NN(C1)CC2=CC=C(C=C2)NN | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N5.2ClH/c10-13-9-3-1-8(2-4-9)5-14-7-11-6-12-14;;/h1-4,6-7,13H,5,10H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=GQCFPMNGKXWANF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[(4-Hydrazinylphenyl)methyl]-1H-1,2,4-triazole hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.75999999999999 Ų | RDKit |
| 68.76 Ų | RDKit | |
| 74.44 Ų | chempirical lib | |
| LogP | 1.4556 | RDKit |
| 1.55 | chempirical lib | |
| Molar Refractivity | 67.87210000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 261.054800776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 262.14 g/mol. Edit any field — others recompute live.
