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Molecule
5-Methyl-2-(2H-1,2,3-Triazol-2-Yl)Benzoic Acid
CAS: 956317-36-5 · C10H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 956317-36-5
- Molecular Formula
- C10H9N3O2
- Molecular Mass
- 203.20 g/mol
Identifiers
CAS Registry Number
956317-36-5
SMILES
Cc1ccc(-n2nccn2)c(C(=O)O)c1
InChI Key
SRBAGFIYKNQXDV-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)
Names and Synonyms
- 5-Methyl-2-(2H-1,2,3-Triazol-2-Yl)Benzoic Acid Systematic Name
- Benzoic acid, 5-methyl-2-(2H-1,2,3-triazol-2-yl)- Synonym
- 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid Synonym
- 2-(2H-1,2,3-Triazol-2-yl)-5-methylbenzoic acid Synonym
- 5-Methyl-2-1,2,3-triazol-2-ylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.201 g/mol | RDKit | |
| 204.209 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1N2N=CC=N2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=SRBAGFIYKNQXDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-176 °C | CAS Common Chemistry |
| Name | 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.01 Ų | RDKit |
| 73.69 Ų | chempirical lib | |
| LogP | 1.27392 | RDKit |
| 1.2739 | RDKit | |
| Molar Refractivity | 53.05530000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 203.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 203.20 g/mol. Edit any field — others recompute live.
