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Molecule
4-Amino-3-Hydrazino-5-Mercapto-1,2,4-Triazole
CAS: 1750-12-5 · C2H6N6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1750-12-5
- Molecular Formula
- C2H6N6S
- Molecular Mass
- 146.18 g/mol
Identifiers
CAS Registry Number
1750-12-5
SMILES
NN=c1[nH]nc(S)n1N
InChI Key
RDIMQHBOTMWMJA-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)
Names and Synonyms
- 4-Amino-3-Hydrazino-5-Mercapto-1,2,4-Triazole Synonym
- 3H-1,2,4-Triazole-3-thione, 4-amino-5-hydrazinyl-2,4-dihydro- Synonym
- Δ2-1,2,4-Triazoline-5-thione, 4-amino-3-hydrazino- Synonym
- 1,2,4-Triazolidin-3-one, 4-amino-5-thioxo-, hydrazone Synonym
- 4H-1,2,4-Triazole-3-thiol, 4-amino-5-hydrazino- Synonym
- 4-Amino-5-hydrazinyl-2,4-dihydro-3H-1,2,4-triazole-3-thione Synonym
- 4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole Synonym
- 4-Amino-5-hydrazino-1,2,4-triazole-3-thiol Synonym
- Purpald Synonym
- AHMT Synonym
- 4-Amino-3-hydrazino-5-thio-1,2,4-triazole Synonym
- 4-Amino-3-hydrazino-1,2,4-triazole-5-thiol Synonym
- AHMT (hydrazone) Synonym
- NSC 12519 Synonym
- NSC 49106 Synonym
- NSC 682569 Synonym
- 4-Amino-5-hydrazino-4H-[1,2,4]triazol-3-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.18 g/mol | CAS Common Chemistry |
| 146.17899999999997 g/mol | RDKit | |
| 146.179 g/mol | RDKit | |
| 146.172 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole | CAS Common Chemistry |
| Canonical SMILES | S=C1NNC(=NN)N1N | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=RDIMQHBOTMWMJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228 °C | CAS Common Chemistry |
| Name | 4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.01 Ų | RDKit |
| LogP | -2.0119000000000002 | RDKit |
| -2.0119 | RDKit | |
| Molar Refractivity | 33.7305 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.03746519199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 146.18 g/mol. Edit any field — others recompute live.
