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Tribenuron
CAS: 106040-48-6 | C14H15N5O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106040-48-6
Molecular Formula:
C14H15N5O6S
Molecular Mass:
381.37 g/mol
Names and Synonyms:
Tribenuron
Benzoic acid, 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)methylamino]carbonyl]amino]sulfonyl]-
2-[[[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)methylamino]carbonyl]amino]sulfonyl]benzoic acid
Tribenuron
Identifiers:
SMILES:
COc1nc(C)nc(N(C)C(O)=NS(=O)(=O)c2ccccc2C(=O)O)n1
InChI:
InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)
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 | 381.37 g/mol | CAS Common Chemistry |
| 381.3700000000001 g/mol | RDKit | |
| 381.07430420000003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1S(=O)(=O)NC(=O)N(C2=NC(=NC(=N2)C)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=BQZXUHDXIARLEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tribenuron | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 155.16999999999996 Ų | RDKit |
| LogP | 0.6259199999999999 | RDKit |
| Molar Refractivity | 90.16990000000006 | RDKit |
