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Molecule
Triamiphos
CAS: 1031-47-6 · C12H19N6OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1031-47-6
- Molecular Formula
- C12H19N6OP
- Molecular Mass
- 294.30 g/mol
Identifiers
CAS Registry Number
1031-47-6
SMILES
CN(C)P(=O)(N(C)C)n1[nH]c(-c2ccccc2)nc1=N
InChI Key
BABJTMNVJXLAEX-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)
Names and Synonyms
- Triamiphos Synonym
- Phosphonic diamide, P-(5-amino-3-phenyl-1H-1,2,4-triazol-1-yl)-N,N,N′,N′-tetramethyl- Synonym
- P-(5-Amino-3-phenyl-1H-1,2,4-triazol-1-yl)-N,N,N′,N′-tetramethylphosphonic diamide Synonym
- WP 155 Synonym
- 5-Amino-1-bis(dimethylamido)phosphoryl-3-phenyl-1,2,4-triazole Synonym
- 5-Amino-1-[bis(dimethylamino)phosphinyl]-3-phenyl-1,2,4-triazole Synonym
- 5-Amino-3-phenyl-1,2,4-triazol-1-yl-N,N,N′,N′-tetramethylphosphodiamide Synonym
- Wepsyn Synonym
- Triamiphos Synonym
- Wepsyn 155 Synonym
- NSC 232670 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.30 g/mol | CAS Common Chemistry |
| 294.29900000000004 g/mol | RDKit | |
| 294.299 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triamiphos | CAS Common Chemistry |
| Canonical SMILES | O=P(N1N=C(N=C1N)C=2C=CC=CC2)(N(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=BABJTMNVJXLAEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-169 °C | CAS Common Chemistry |
| Name | Triamiphos | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.01 Ų | RDKit |
| 85.04 Ų | chempirical lib | |
| LogP | 1.4370699999999996 | RDKit |
| 1.4371 | RDKit | |
| Molar Refractivity | 78.24690000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 294.13579585800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 294.30 g/mol. Edit any field — others recompute live.
