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Molecule
5-(3-Aminophenyl)Tetrazole
CAS: 73732-51-1 · C7H7N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73732-51-1
- Molecular Formula
- C7H7N5
- Molecular Mass
- 161.17 g/mol
Identifiers
CAS Registry Number
73732-51-1
SMILES
Nc1cccc(-c2nn[nH]n2)c1
InChI Key
FLGISLVJQPPAMV-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N5/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
Names and Synonyms
- 5-(3-Aminophenyl)Tetrazole Synonym
- Benzenamine, 3-(2H-tetrazol-5-yl)- Synonym
- Benzenamine, 3-(1H-tetrazol-5-yl)- Synonym
- Tetrazole, 5-(m-aminophenyl)- Synonym
- 3-(2H-Tetrazol-5-yl)benzenamine Synonym
- 5-(m-Aminophenyl)tetrazole Synonym
- 5-(3-Aminophenyl)tetrazole Synonym
- 3-(1H-Tetrazol-5-yl)aniline Synonym
- NSC 338110 Synonym
- 3-(Tetrazol-5-yl)aniline Synonym
- 3-(1H-Tetrazol-5-yl)phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.17 g/mol | CAS Common Chemistry |
| 161.16800000000003 g/mol | RDKit | |
| 161.168 g/mol | RDKit | |
| 162.176 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)C=2C=CC=C(N)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N5/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FLGISLVJQPPAMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-200 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-(3-Aminophenyl)tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.48 Ų | RDKit |
| 74.77 Ų | chempirical lib | |
| LogP | 0.4488999999999999 | RDKit |
| 0.4489 | RDKit | |
| Molar Refractivity | 44.0261 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.070145224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 = 161.17 g/mol. Edit any field — others recompute live.
