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Molecule
1,2,4-Triazole
CAS: 288-88-0 · C2H3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 288-88-0
- Molecular Formula
- C2H3N3
- Molecular Mass
- 69.07 g/mol
Identifiers
CAS Registry Number
288-88-0
SMILES
c1nc[nH]n1
InChI Key
NSPMIYGKQJPBQR-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
Names and Synonyms
- 1,2,4-Triazole Systematic Name
- 1H-1,2,4-Triazole Synonym
- s-Triazole Synonym
- 4H-1,2,4-Triazole Synonym
- NSC 83128 Synonym
- 3,4-Diazapyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 69.07 g/mol | CAS Common Chemistry |
| 69.067 g/mol | RDKit | |
| 70.075 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,4-Triazole | CAS Common Chemistry |
| Boiling Point | 270-280 °C | CAS Common Chemistry |
| Canonical SMILES | N=1N=CNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=NSPMIYGKQJPBQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 1H-1,2,4-Triazole | CAS Common Chemistry |
| 1,2,4-Triazole | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | -0.19530000000000008 | RDKit |
| -0.1953 | RDKit | |
| Molar Refractivity | 16.3827 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 69.03269709599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 69.07 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
