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Molecule
3-Methyl-1,2,4-Triazole
CAS: 7170-01-6 · C3H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7170-01-6
- Molecular Formula
- C3H5N3
- Molecular Mass
- 83.09 g/mol
Identifiers
CAS Registry Number
7170-01-6
SMILES
Cc1nc[nH]n1
InChI Key
PZKFSRWSQOQYNR-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
Names and Synonyms
- 3-Methyl-1,2,4-Triazole Synonym
- 1H-1,2,4-Triazole, 5-methyl- Synonym
- s-Triazole, 3-methyl- Synonym
- 1H-1,2,4-Triazole, 3-methyl- Synonym
- 5-Methyl-1H-1,2,4-triazole Synonym
- 3-Methyl-4H-1,2,4-triazole Synonym
- 3-Methyl-1,2,4-triazole Synonym
- 3-Methyltriazole Synonym
- 3-Methyl-1H-1,2,4-triazole Synonym
- NSC 202575 Synonym
- 3-Methyl-1,2,4-1H-triazole Synonym
- 5-Methyl-1H-[1,2,4]triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| 83.094 g/mol | RDKit | |
| 84.102 g/mol | chempirical lib | |
| Canonical SMILES | N=1N=C(NC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=PZKFSRWSQOQYNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 3-Methyl-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.11311999999999994 | RDKit |
| 0.1131 | RDKit | |
| Molar Refractivity | 21.119699999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 83.04834715999999 g/mol | RDKit |
| Boiling Point | 138 °C @ 8 Torr | CAS Common Chemistry |
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 = 83.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5N3.
