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1-(4-Aminobenzyl)-1,2,4-Triazole
CAS: 119192-10-8 | C9H10N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119192-10-8
Molecular Formula:
C9H10N4
Molecular Mass:
174.21 g/mol
Names and Synonyms:
1-(4-Aminobenzyl)-1,2,4-Triazole
Benzenamine, 4-(1H-1,2,4-triazol-1-ylmethyl)-
4-(1H-1,2,4-Triazol-1-ylmethyl)benzenamine
1-(4-Aminobenzyl)-1H-1,2,4-triazole
1-(4-Aminobenzyl)-1,2,4-triazole
4-(1H-1,2,4-Triazol-1-ylmethyl)aniline
[4-[([1,2,4]Triazol-1-yl)methyl]phenyl]amine
[4-[(1H-[1,2,4]Triazol-1-yl)methyl]phenyl]amine
4-[(1,2,4-Triazol-1-yl)methyl]aniline
Identifiers:
SMILES:
Nc1ccc(Cn2cncn2)cc1
InChI:
InChI=1S/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.21 g/mol | CAS Common Chemistry |
| 174.20700000000005 g/mol | RDKit | |
| 174.09054632 g/mol | RDKit | |
| Canonical SMILES | N=1C=NN(C1)CC2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGLQVRIVLWGDNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Aminobenzyl)-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.730000000000004 Ų | RDKit |
| LogP | 0.9086000000000002 | RDKit |
| Molar Refractivity | 49.978400000000015 | RDKit |
