Back to Search
3-Methyl-1,2,4-Triazole
CAS: 7170-01-6 | C3H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7170-01-6
Molecular Formula:
C3H5N3
Molecular Weight:
83.094 g/mol
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
Identifiers:
SMILES:
Cc1nc[nH]n1
InChI:
InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.04834715999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.57 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.11311999999999994 | RDKit |
| molecular_mass | 83.09 g/mol | Legacy Database |
| cas-boiling-point | 138 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | N=1N=C(NC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=PZKFSRWSQOQYNR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 94 °C None | Legacy Database |
| cas-name | 3-Methyl-1,2,4-triazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.119699999999998 | RDKit |