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Molecule
Tribenuron
CAS: 106040-48-6 · C14H15N5O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106040-48-6
- Molecular Formula
- C14H15N5O6S
- Molecular Mass
- 381.37 g/mol
Identifiers
CAS Registry Number
106040-48-6
SMILES
COc1nc(C)nc(N(C)C(O)=NS(=O)(=O)c2ccccc2C(=O)O)n1
InChI Key
BQZXUHDXIARLEO-UHFFFAOYSA-N
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)
Names and Synonyms
- Tribenuron Synonym
- Benzoic acid, 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)methylamino]carbonyl]amino]sulfonyl]- Synonym
- 2-[[[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)methylamino]carbonyl]amino]sulfonyl]benzoic acid Synonym
- Tribenuron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.37 g/mol | CAS Common Chemistry |
| 381.3700000000001 g/mol | RDKit | |
| 381.363 g/mol | chempirical lib | |
| 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 |
| 155.17 Ų | RDKit | |
| LogP | 0.6259199999999999 | RDKit |
| 0.6259 | RDKit | |
| Molar Refractivity | 90.16990000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 381.07430420000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 381.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H15N5O6S.
