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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 Weight:
116.14899999999999 g/mol
Names and Synonyms:
3-Amino-5-Mercapto-1,2,4-Triazole
ASTA-P
p-AMTa
5-Mercapto-1,2,4-triazol-3-amine
5-Mercapto-3-amino-1,2,4-Triazole
5-Amino-1H-[1,2,4]triazole-3-thiol
5-Amino-4H-1,2,4-triazole-3-thiol
NSC 34807
NSC 145149
3-Mercapto-5-amino-1,2,4-triazole
3-Amino-1H-1,2,4-triazole-5-thiol
2-Amino-5-mercapto-1,3,4-triazole
3-Thio-5-amino-1,2,4-triazole
5-Amino-3-mercapto-1,2,4-triazole
3-Amino-5-mercapto-s-triazole
3-Imino-5-thiourazole
ENT 61388
4H-3-Amino-5-mercapto-1,2,4-triazole
Iminothiourazole
3-Amino-5-mercapto-1,2,4-triazole
5-Amino-1,2-dihydro-3H-1,2,4-triazole-3-thione
1,2,4-Triazolidine-3-thione, 5-imino-
s-Triazole-3-thiol, 5-amino-
3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro-
Identifiers:
SMILES:
N=c1nc(S)[nH][nH]1
InChI:
InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.15 g/mol | Legacy Database |
| cas-canonical-smile | S=C1NN=C(N)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=WZUUZPAYWFIBDF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 303 °C None | Legacy Database |
| cas-name | 3-Amino-5-mercapto-1,2,4-triazole None | Legacy Database |
| LogP | -0.49403000000000014 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.14899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.01566712799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 68.32 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.045100000000005 | RDKit |
