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5-(Methylthio)-1H-1,2,4-Triazol-3-Amine
CAS: 45534-08-5 | C3H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
45534-08-5
Molecular Formula:
C3H6N4S
Molecular Mass:
130.18 g/mol
Names and Synonyms:
5-(Methylthio)-1H-1,2,4-Triazol-3-Amine
1H-1,2,4-Triazol-3-amine, 5-(methylthio)-
s-Triazole, 3-amino-5-(methylthio)-
5-(Methylthio)-1H-1,2,4-triazol-3-amine
3-Amino-5-(methylthio)-1,2,4-triazole
NSC 178858
[5-(Methylsulfenyl)-1H-[1,2,4]triazol-3-yl]amine
3-Amino-5-methylsulfanyl-1,2,4-triazole
3-Methylthio-5-amino-1,2,4-triazole
5-(Methylthio)-4H-1,2,4-triazol-3-amine
3-Amino-5-methylthio-1H-1,2,4-triazole
3-(Methylthio)-1,2,4-triazol-5-amine
3-Methylsulfanyl-1H-1,2,4-triazol-5-amine
Identifiers:
SMILES:
CSc1nc(=N)[nH][nH]1
InChI:
InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
Key Properties
Melting Point
135 °C @ Solvent: Ethanol
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 |
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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 | 130.18 g/mol | CAS Common Chemistry |
| 130.17600000000002 g/mol | RDKit | |
| 130.031317192 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(N)NC1SC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=XGWWZKBCQLBJNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-(Methylthio)-1H-1,2,4-triazol-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.32 Ų | RDKit |
| LogP | -0.060829999999999995 | RDKit |
| Molar Refractivity | 30.5741 | RDKit |
