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Molecule
5-Methylbenzotriazole
CAS: 136-85-6 · C7H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136-85-6
- Molecular Formula
- C7H7N3
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
136-85-6
SMILES
Cc1ccc2nn[nH]c2c1
InChI Key
LRUDIIUSNGCQKF-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
Names and Synonyms
- 5-Methylbenzotriazole Systematic Name
- 1H-Benzotriazole, 6-methyl- Synonym
- Tolutriazole Synonym
- 5-Methyl-1H-benzotriazole Synonym
- 6-Tolyltriazole Synonym
- TTA Synonym
- 5-Tolyltriazole Synonym
- NSC 122012 Synonym
- 5-Methyl-1H-benzo[d][1,2,3]triazole Synonym
- 5M-BTA Synonym
- Verzone VT 120M Synonym
- 5MBT Synonym
- 1H-Benzotriazole, 5-methyl- Synonym
- Benzotriazole, 5-methyl- Synonym
- 6-Methyl-1H-benzotriazole Synonym
- 5-Methylbenzotriazole Synonym
- 5-Methyl-1,2,3-benzotriazole Synonym
- 6-Methyl-1,2,3-benzotriazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.15400000000002 g/mol | RDKit | |
| 133.154 g/mol | RDKit | |
| 134.162 g/mol | chempirical lib | |
| 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 |
| 1.2663 | RDKit | |
| Molar Refractivity | 38.6257 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 133.063997224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3.
