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1-Aminobenzotriazole
CAS: 1614-12-6 | C6H6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1614-12-6
Molecular Formula:
C6H6N4
Molecular Mass:
134.14 g/mol
Names and Synonyms:
1-Aminobenzotriazole
1H-Benzotriazol-1-amine
1H-Benzotriazole, 1-amino-
1-Aminobenzotriazole
1-Benzotriazolylamine
NSC 114498
NSC 656987
3-Aminobenzotriazole
1-Amino-1,2,3-benzotriazole
1H-Benzo[d][1,2,3]triazol-1-amine
1H-1,2,3-Benzotriazol-1-amine
Identifiers:
SMILES:
Nn1nnc2ccccc21
InChI:
InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2
Key Properties
Melting Point
84 °C
CAS Common Chemistry
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 | 134.14 g/mol | CAS Common Chemistry |
| 134.14199999999997 g/mol | RDKit | |
| 134.059246192 g/mol | RDKit | |
| Canonical SMILES | N1=NN(N)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JCXKHYLLVKZPKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 1-Aminobenzotriazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.730000000000004 Ų | RDKit |
| LogP | 0.1450999999999994 | RDKit |
| Molar Refractivity | 37.67840000000001 | RDKit |
