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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 Weight:
130.17600000000002 g/mol
Names and Synonyms:
5-(Methylthio)-1H-1,2,4-Triazol-3-Amine
3-Methylsulfanyl-1H-1,2,4-triazol-5-amine
3-(Methylthio)-1,2,4-triazol-5-amine
3-Amino-5-methylthio-1H-1,2,4-triazole
5-(Methylthio)-4H-1,2,4-triazol-3-amine
3-Methylthio-5-amino-1,2,4-triazole
3-Amino-5-methylsulfanyl-1,2,4-triazole
[5-(Methylsulfenyl)-1H-[1,2,4]triazol-3-yl]amine
NSC 178858
3-Amino-5-(methylthio)-1,2,4-triazole
5-(Methylthio)-1H-1,2,4-triazol-3-amine
s-Triazole, 3-amino-5-(methylthio)-
1H-1,2,4-Triazol-3-amine, 5-(methylthio)-
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)
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 | 130.17600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.031317192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 68.32 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.060829999999999995 | RDKit |
| molecular_mass | 130.18 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=C(N)NC1SC None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=XGWWZKBCQLBJNH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 135 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 5-(Methylthio)-1H-1,2,4-triazol-3-amine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.5741 | RDKit |
