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Molecule
Nitron
CAS: 487-88-7 · C20H16N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 487-88-7
- Molecular Formula
- C20H16N4
- Molecular Mass
- 312.38 g/mol
Identifiers
CAS Registry Number
487-88-7
SMILES
c1ccc(N=c2[n-][n+](-c3ccccc3)cn2-c2ccccc2)cc1
InChI Key
CWGBFIRHYJNILV-UHFFFAOYSA-N
InChI
InChI=1S/C20H16N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H
Names and Synonyms
- Nitron Synonym
- 4H-1,2,4-Triazolium, 1,4-diphenyl-3-(phenylamino)-, inner salt Synonym
- 1H-1,2,4-Triazolium, 1,4-diphenyl-3-(phenylamino)-, hydroxide, inner salt Synonym
- Nitron Synonym
- 1H-1,2,4-Triazolium, 1,4-diphenyl-3-(phenylamino)-, inner salt Synonym
- Nitron (analytical reagent) Synonym
- NSC 5038 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.38 g/mol | CAS Common Chemistry |
| 312.3760000000001 g/mol | RDKit | |
| 312.376 g/mol | RDKit | |
| Canonical SMILES | N1=C([N-]C=2C=CC=CC2)[N+](=CN1C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=CWGBFIRHYJNILV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C (decomp) | CAS Common Chemistry |
| Name | Nitron | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 35.269999999999996 Ų | RDKit |
| 35.27 Ų | RDKit | |
| LogP | 2.9436000000000018 | RDKit |
| 2.9436 | RDKit | |
| Molar Refractivity | 92.28600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 312.137496512 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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40
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 = 312.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H16N4.
