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Molecule
1-[(4-Nitrophenyl)Sulfonyl]-1H-1,2,4-Triazole
CAS: 57777-84-1 · C8H6N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57777-84-1
- Molecular Formula
- C8H6N4O4S
- Molecular Mass
- 254.23 g/mol
Identifiers
CAS Registry Number
57777-84-1
SMILES
O=[N+]([O-])c1ccc(S(=O)(=O)n2cncn2)cc1
InChI Key
HMNOLKQVFZCVIW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H
Names and Synonyms
- 1-[(4-Nitrophenyl)Sulfonyl]-1H-1,2,4-Triazole Systematic Name
- 1H-1,2,4-Triazole, 1-[(4-nitrophenyl)sulfonyl]- Synonym
- 1-[(4-Nitrophenyl)sulfonyl]-1H-1,2,4-triazole Synonym
- 1-(4-Nitrophenylsulfonyl)-1H-1,2,4-triazole Synonym
- 1-(4-Nitrobenzenesulfonyl)-1,2,4-triazole Synonym
- 1-(4-Nitrophenyl)sulfonyl-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.23 g/mol | CAS Common Chemistry |
| 254.227 g/mol | RDKit | |
| 255.228 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)S(=O)(=O)N2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=HMNOLKQVFZCVIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[(4-Nitrophenyl)sulfonyl]-1H-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.99000000000001 Ų | RDKit |
| 107.99 Ų | RDKit | |
| LogP | 0.4233 | RDKit |
| Molar Refractivity | 55.70220000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 254.010975672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 254.23 g/mol. Edit any field — others recompute live.
