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Molecule
1-(4-Nitrobenzyl)-1H-1,2,4-Triazole
CAS: 119192-09-5 · C9H8N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119192-09-5
- Molecular Formula
- C9H8N4O2
- Molecular Mass
- 204.19 g/mol
Identifiers
CAS Registry Number
119192-09-5
SMILES
O=[N+]([O-])c1ccc(Cn2cncn2)cc1
InChI Key
NVRYCUYVBBCXHT-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2
Names and Synonyms
- 1-(4-Nitrobenzyl)-1H-1,2,4-Triazole Systematic Name
- 1H-1,2,4-Triazole, 1-[(4-nitrophenyl)methyl]- Synonym
- 1-[(4-Nitrophenyl)methyl]-1H-1,2,4-triazole Synonym
- 4-(1,2,4-Triazol-1-ylmethyl)nitrobenzene Synonym
- 1-(4-Nitrobenzyl)-1H-1,2,4-triazole Synonym
- 1-(4-Nitrobenzyl)-1,2,4-triazole Synonym
- 1-(4-Nitrophenyl)methyl-1,2,4-triazole Synonym
- 1-[(4-Nitrophenyl)methyl]-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.19 g/mol | CAS Common Chemistry |
| 204.18900000000002 g/mol | RDKit | |
| 204.189 g/mol | RDKit | |
| 205.197 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CN2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NVRYCUYVBBCXHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-101 °C | CAS Common Chemistry |
| Name | 1-(4-Nitrobenzyl)-1H-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.85 Ų | RDKit |
| 74.69 Ų | chempirical lib | |
| LogP | 1.2345999999999997 | RDKit |
| 1.2346 | RDKit | |
| Molar Refractivity | 52.22040000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 204.064725496 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
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.
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MW = 204.19 g/mol. Edit any field — others recompute live.
