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Molecule
5-(Methylthio)-1H-1,2,4-Triazol-3-Amine
CAS: 45534-08-5 · C3H6N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 45534-08-5
- Molecular Formula
- C3H6N4S
- Molecular Mass
- 130.18 g/mol
Identifiers
CAS Registry Number
45534-08-5
SMILES
CSc1nc(=N)[nH][nH]1
InChI Key
XGWWZKBCQLBJNH-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
Names and Synonyms
- 5-(Methylthio)-1H-1,2,4-Triazol-3-Amine Systematic Name
- 1H-1,2,4-Triazol-3-amine, 5-(methylthio)- Synonym
- s-Triazole, 3-amino-5-(methylthio)- Synonym
- 5-(Methylthio)-1H-1,2,4-triazol-3-amine Synonym
- 3-Amino-5-(methylthio)-1,2,4-triazole Synonym
- NSC 178858 Synonym
- [5-(Methylsulfenyl)-1H-[1,2,4]triazol-3-yl]amine Synonym
- 3-Amino-5-methylsulfanyl-1,2,4-triazole Synonym
- 3-Methylthio-5-amino-1,2,4-triazole Synonym
- 5-(Methylthio)-4H-1,2,4-triazol-3-amine Synonym
- 3-Amino-5-methylthio-1H-1,2,4-triazole Synonym
- 3-(Methylthio)-1,2,4-triazol-5-amine Synonym
- 3-Methylsulfanyl-1H-1,2,4-triazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.18 g/mol | CAS Common Chemistry |
| 130.17600000000002 g/mol | RDKit | |
| 130.176 g/mol | RDKit | |
| 131.054 g/mol | chempirical lib | |
| 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 |
| -0.0608 | RDKit | |
| Molar Refractivity | 30.5741 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 130.031317192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 130.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6N4S.
