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Molecule
Triazofos
CAS: 24017-47-8 · C12H16N3O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24017-47-8
- Molecular Formula
- C12H16N3O3PS
- Molecular Mass
- 313.32 g/mol
Identifiers
CAS Registry Number
24017-47-8
SMILES
CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1
InChI Key
AMFGTOFWMRQMEM-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
Names and Synonyms
- Triazofos Synonym
- Triazofos Synonym
- Hostathion 40EC Synonym
- Phosphorothioic acid, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester Synonym
- 1H-1,2,4-Triazol-3-ol, 1-phenyl-, O-ester with O,O-diethyl phosphorothioate Synonym
- 1-Phenyl-3-(O,O-diethylthionophosphoryl)-1,2,4-triazole Synonym
- Triazophos Synonym
- HOE 2960 Synonym
- Hostathion Synonym
- Hostation Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.32 g/mol | CAS Common Chemistry |
| 313.319 g/mol | RDKit | |
| 314.32 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.247 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triazofos | CAS Common Chemistry |
| Canonical SMILES | S=P(OC=1N=CN(N1)C=2C=CC=CC2)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AMFGTOFWMRQMEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2-5 °C | CAS Common Chemistry |
| Name | Triazophos | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.4 Ų | RDKit |
| LogP | 2.943600000000001 | RDKit |
| 2.9436 | RDKit | |
| Molar Refractivity | 79.52400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 313.064999002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 313.32 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
