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4-Amino-3-Hydrazino-5-Mercapto-1,2,4-Triazole
CAS: 1750-12-5 | C2H6N6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1750-12-5
Molecular Formula:
C2H6N6S
Molecular Weight:
146.17899999999997 g/mol
Names and Synonyms:
4-Amino-3-Hydrazino-5-Mercapto-1,2,4-Triazole
3H-1,2,4-Triazole-3-thione, 4-amino-5-hydrazinyl-2,4-dihydro-
Δ2-1,2,4-Triazoline-5-thione, 4-amino-3-hydrazino-
1,2,4-Triazolidin-3-one, 4-amino-5-thioxo-, hydrazone
4H-1,2,4-Triazole-3-thiol, 4-amino-5-hydrazino-
4-Amino-5-hydrazinyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole
4-Amino-5-hydrazino-1,2,4-triazole-3-thiol
Purpald
AHMT
4-Amino-3-hydrazino-5-thio-1,2,4-triazole
4-Amino-3-hydrazino-1,2,4-triazole-5-thiol
AHMT (hydrazone)
NSC 12519
NSC 49106
NSC 682569
4-Amino-5-hydrazino-4H-[1,2,4]triazol-3-thiol
Identifiers:
SMILES:
NN=c1[nH]nc(S)n1N
InChI:
InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)
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 | 146.17899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.03746519199998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 98.01 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.0119000000000002 | RDKit |
| molecular_mass | 146.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole None | Legacy Database |
| cas-canonical-smile | S=C1NNC(=NN)N1N None | Legacy Database |
| cas-inchi | InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=RDIMQHBOTMWMJA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 228 °C None | Legacy Database |
| cas-name | 4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole None | Legacy Database |
| wikipedia-name | 4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.7305 | RDKit |
