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5-Methylbenzotriazole
CAS: 136-85-6 | C7H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136-85-6
Molecular Formula:
C7H7N3
Molecular Mass:
133.15 g/mol
Names and Synonyms:
5-Methylbenzotriazole
1H-Benzotriazole, 6-methyl-
Tolutriazole
5-Methyl-1H-benzotriazole
6-Tolyltriazole
TTA
5-Tolyltriazole
NSC 122012
5-Methyl-1H-benzo[d][1,2,3]triazole
5M-BTA
Verzone VT 120M
5MBT
1H-Benzotriazole, 5-methyl-
Benzotriazole, 5-methyl-
6-Methyl-1H-benzotriazole
5-Methylbenzotriazole
5-Methyl-1,2,3-benzotriazole
6-Methyl-1,2,3-benzotriazole
Identifiers:
SMILES:
Cc1ccc2nn[nH]c2c1
InChI:
InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
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 | 133.15 g/mol | CAS Common Chemistry |
| 133.15400000000002 g/mol | RDKit | |
| 133.063997224 g/mol | RDKit | |
| Canonical SMILES | N1=NC=2C=C(C=CC2N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methylbenzotriazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.26632 | RDKit |
| Molar Refractivity | 38.6257 | RDKit |
