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Molecule
N-[3-(2,5-Dihydro-5-Thioxo-1H-Tetrazol-1-Yl)Phenyl]Acetamide
CAS: 14070-48-5 · C9H9N5OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14070-48-5
- Molecular Formula
- C9H9N5OS
- Molecular Mass
- 235.27 g/mol
Identifiers
CAS Registry Number
14070-48-5
SMILES
CC(O)=Nc1cccc(-n2nnnc2S)c1
InChI Key
SCWKACOBHZIKDI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N5OS/c1-6(15)10-7-3-2-4-8(5-7)14-9(16)11-12-13-14/h2-5H,1H3,(H,10,15)(H,11,13,16)
Names and Synonyms
- N-[3-(2,5-Dihydro-5-Thioxo-1H-Tetrazol-1-Yl)Phenyl]Acetamide Synonym
- Acetamide, N-[3-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]- Synonym
- Acetanilide, 3′-(5-mercapto-1H-tetrazol-1-yl)- Synonym
- N-[3-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]acetamide Synonym
- 1-(3-Acetamidophenyl)-5-mercaptotetrazole Synonym
- 1-(m-Acetamidophenyl)-5-mercaptotetrazole Synonym
- 1-(3-Acetamidophenyl)-2-tetrazoline-5-thione Synonym
- FOG 0901 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.27 g/mol | CAS Common Chemistry |
| 235.272 g/mol | RDKit | |
| 236.273 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)N2N=NNC2=S)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N5OS/c1-6(15)10-7-3-2-4-8(5-7)14-9(16)11-12-13-14/h2-5H,1H3,(H,10,15)(H,11,13,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SCWKACOBHZIKDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C | CAS Common Chemistry |
| Name | N-[3-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.19 Ų | RDKit |
| LogP | 1.5589 | RDKit |
| Molar Refractivity | 61.803800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 235.052780908 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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| 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 = 235.27 g/mol. Edit any field — others recompute live.
