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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 Weight:
134.14199999999997 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
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
cas-inchi-key | InChIKey=JCXKHYLLVKZPKE-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 84 °C None | Legacy Database |
cas-name | 1-Aminobenzotriazole None | Legacy Database |
molecular_mass | 134.14 g/mol | Legacy Database |
cas-canonical-smile | N1=NN(N)C=2C=CC=CC12 None | Legacy Database |
cas-inchi | InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2 None | Legacy Database |
LogP | 0.1450999999999994 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 134.14199999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 134.059246192 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 4 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 2 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 56.730000000000004 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.67840000000001 | RDKit |