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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
Names and Synonyms:
Tricyclazole
1,2,4-Triazolo[3,4-b]benzothiazole, 5-methyl-
5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole
Tricyclazole
EL 291
Beam
Elanco 291
MTB
Sivic
Dhanteam
Baan
Gain (pesticide)
Gain
Identifiers:
SMILES:
Cc1cccc2sc3nncn3c12
InChI:
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
Key Properties
Boiling Point
275 °C
CAS Common Chemistry
Melting Point
187 °C
CAS Common Chemistry
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 | 189.24 g/mol | CAS Common Chemistry |
| 189.24300000000002 g/mol | RDKit | |
| 189.036068224 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 53.10700000000001 | RDKit |
