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Molecule
5-(Triphenylmethyl)-2H-Tetrazole
CAS: 109652-10-0 · C20H16N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109652-10-0
- Molecular Formula
- C20H16N4
- Molecular Mass
- 312.38 g/mol
Identifiers
CAS Registry Number
109652-10-0
SMILES
c1ccc(C(c2ccccc2)(c2ccccc2)c2nn[nH]n2)cc1
InChI Key
ABPZRLQZVHPPCT-UHFFFAOYSA-N
InChI
InChI=1S/C20H16N4/c1-4-10-16(11-5-1)20(19-21-23-24-22-19,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22,23,24)
Names and Synonyms
- 5-(Triphenylmethyl)-2H-Tetrazole Synonym
- 2H-Tetrazole, 5-(triphenylmethyl)- Synonym
- Tetrazole, 5-trityl- Synonym
- 5-(Triphenylmethyl)-2H-tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.38 g/mol | CAS Common Chemistry |
| 312.376 g/mol | RDKit | |
| 313.384 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)C(C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16N4/c1-4-10-16(11-5-1)20(19-21-23-24-22-19,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=ABPZRLQZVHPPCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Triphenylmethyl)-2H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 3.5824000000000016 | RDKit |
| 3.5824 | RDKit | |
| Molar Refractivity | 92.48770000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 312.13749651200004 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 |
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200 ppm
180
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20
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| 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.
