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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 Mass:
83.09 g/mol
Names and Synonyms:
3-Methyl-1,2,4-Triazole
1H-1,2,4-Triazole, 5-methyl-
s-Triazole, 3-methyl-
1H-1,2,4-Triazole, 3-methyl-
5-Methyl-1H-1,2,4-triazole
3-Methyl-4H-1,2,4-triazole
3-Methyl-1,2,4-triazole
3-Methyltriazole
3-Methyl-1H-1,2,4-triazole
NSC 202575
3-Methyl-1,2,4-1H-triazole
5-Methyl-1H-[1,2,4]triazole
Identifiers:
SMILES:
Cc1nc[nH]n1
InChI:
InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
Key Properties
Boiling Point
138 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
94 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| 83.094 g/mol | RDKit | |
| 83.04834715999999 g/mol | RDKit | |
| Boiling Point | 138 °C @ Press: 8 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 21.119699999999998 | RDKit |
