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Molecule
1H-1,2,4-Triazole-5-Carbonitrile
CAS: 3641-10-9 · C3H2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3641-10-9
- Molecular Formula
- C3H2N4
- Molecular Mass
- 94.08 g/mol
Identifiers
CAS Registry Number
3641-10-9
SMILES
N#Cc1nc[nH]n1
InChI Key
GUQHFZFTGHNVDG-UHFFFAOYSA-N
InChI
InChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7)
Names and Synonyms
- 1H-1,2,4-Triazole-5-Carbonitrile Systematic Name
- 1H-1,2,4-Triazole-5-carbonitrile Synonym
- s-Triazole-3-carbonitrile Synonym
- 1H-1,2,4-Triazole-3-carbonitrile Synonym
- 3-Cyano-1,2,4-triazole Synonym
- 1,2,4-Triazole-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.08 g/mol | CAS Common Chemistry |
| 94.077 g/mol | RDKit | |
| 95.085 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=NN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GUQHFZFTGHNVDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | 1H-1,2,4-Triazole-5-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.36 Ų | RDKit |
| LogP | -0.3236200000000001 | RDKit |
| -0.3236 | RDKit | |
| Molar Refractivity | 21.097699999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 94.02794606399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 94.08 g/mol. Edit any field — others recompute live.
