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Molecule
Tricyclazole
CAS: 41814-78-2 · C9H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41814-78-2
- Molecular Formula
- C9H7N3S
- Molecular Mass
- 189.24 g/mol
Identifiers
CAS Registry Number
41814-78-2
SMILES
Cc1cccc2sc3nncn3c12
InChI Key
DQJCHOQLCLEDLL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
Names and Synonyms
- Tricyclazole Common Name
- 1,2,4-Triazolo[3,4-b]benzothiazole, 5-methyl- Synonym
- 5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole Synonym
- Tricyclazole Synonym
- EL 291 Synonym
- Beam Synonym
- Elanco 291 Synonym
- MTB Synonym
- Sivic Synonym
- Dhanteam Synonym
- Baan Synonym
- Gain (pesticide) Synonym
- Gain Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.24 g/mol | CAS Common Chemistry |
| 189.24300000000002 g/mol | RDKit | |
| 189.243 g/mol | RDKit | |
| 190.121 g/mol | chempirical lib | |
| Boiling Point | 275 °C | CAS Common Chemistry |
| Canonical SMILES | N=1N=C2SC3=CC=CC(=C3N2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQJCHOQLCLEDLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | Tricyclazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 30.19 Ų | RDKit |
| LogP | 2.25242 | RDKit |
| 2.2524 | RDKit | |
| Molar Refractivity | 53.10700000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 189.036068224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 189.24 g/mol. Edit any field — others recompute live.
