Back to Search
Molecule
3-Amino-5-Mercapto-1,2,4-Triazole
CAS: 16691-43-3 · C2H4N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16691-43-3
- Molecular Formula
- C2H4N4S
- Molecular Mass
- 116.15 g/mol
Identifiers
CAS Registry Number
16691-43-3
SMILES
N=c1nc(S)[nH][nH]1
InChI Key
WZUUZPAYWFIBDF-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)
Names and Synonyms
- 3-Amino-5-Mercapto-1,2,4-Triazole Systematic Name
- 3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro- Synonym
- s-Triazole-3-thiol, 5-amino- Synonym
- 1,2,4-Triazolidine-3-thione, 5-imino- Synonym
- 5-Amino-1,2-dihydro-3H-1,2,4-triazole-3-thione Synonym
- 3-Amino-5-mercapto-1,2,4-triazole Synonym
- Iminothiourazole Synonym
- 4H-3-Amino-5-mercapto-1,2,4-triazole Synonym
- ENT 61388 Synonym
- 3-Imino-5-thiourazole Synonym
- 3-Amino-5-mercapto-s-triazole Synonym
- 5-Amino-3-mercapto-1,2,4-triazole Synonym
- 3-Thio-5-amino-1,2,4-triazole Synonym
- 2-Amino-5-mercapto-1,3,4-triazole Synonym
- 3-Amino-1H-1,2,4-triazole-5-thiol Synonym
- 3-Mercapto-5-amino-1,2,4-triazole Synonym
- NSC 145149 Synonym
- NSC 34807 Synonym
- 5-Amino-4H-1,2,4-triazole-3-thiol Synonym
- 5-Amino-1H-[1,2,4]triazole-3-thiol Synonym
- 5-Mercapto-3-amino-1,2,4-Triazole Synonym
- 5-Mercapto-1,2,4-triazol-3-amine Synonym
- p-AMTa Synonym
- ASTA-P Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.15 g/mol | CAS Common Chemistry |
| 116.14899999999999 g/mol | RDKit | |
| 116.149 g/mol | RDKit | |
| 116.142 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NN=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=WZUUZPAYWFIBDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 303 °C | CAS Common Chemistry |
| Name | 3-Amino-5-mercapto-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.32 Ų | RDKit |
| 73.69 Ų | chempirical lib | |
| LogP | -0.49403000000000014 | RDKit |
| -0.494 | RDKit | |
| Molar Refractivity | 26.045100000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 116.01566712799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 116.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4N4S.
