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Molecule
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
Identifiers
CAS Registry Number
1614-12-6
SMILES
Nn1nnc2ccccc21
InChI Key
JCXKHYLLVKZPKE-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2
Names and Synonyms
- 1-Aminobenzotriazole Synonym
- 1H-Benzotriazol-1-amine Synonym
- 1H-Benzotriazole, 1-amino- Synonym
- 1-Aminobenzotriazole Synonym
- 1-Benzotriazolylamine Synonym
- NSC 114498 Synonym
- NSC 656987 Synonym
- 3-Aminobenzotriazole Synonym
- 1-Amino-1,2,3-benzotriazole Synonym
- 1H-Benzo[d][1,2,3]triazol-1-amine Synonym
- 1H-1,2,3-Benzotriazol-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.14 g/mol | CAS Common Chemistry |
| 134.14199999999997 g/mol | RDKit | |
| 134.142 g/mol | RDKit | |
| 135.15 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.730000000000004 Ų | RDKit |
| 56.73 Ų | RDKit | |
| LogP | 0.1450999999999994 | RDKit |
| 0.1451 | RDKit | |
| Molar Refractivity | 37.67840000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 134.059246192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 134.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N4.
