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Cas Database |
| Name |
4-Amino-4H-1,2,4-triazole-3-thiol |
EINECS | N/A |
| CAS No. | 4343-75-3 | Density | 1.891 g/cm3 |
| PSA | 95.53000 | LogP | -0.13820 |
| Solubility | N/A | Melting Point |
156-158 °C |
| Formula | C2H4N4S | Boiling Point | 322.066 °C at 760 mmHg |
| Molecular Weight | 116.147 | Flash Point | 148.58 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
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Hazard Symbols |
 Xi
|
| Synonyms |
4H-1,2,4-Triazole-3-thiol,4-amino- (7CI);1-Amino-2-mercapto-1H-1,3,4-triazole;4-Amino-1,2,4-triazole-5-thiol;4-Amino-1,2,4-triazole-5-thione;4-Amino-1,2,4-D2-triazoline-5-thione;4-Amino-3-mercapto-1,2,4-triazole;4-Amino-5-mercapto-1,2,4-triazole;4-Amino-5-mercapto-s-triazole;NSC 156612; |
Article Data | 27 |
4-Amino-4H-1,2,4-triazole-3-thiol Specification
The 4-Amino-4H-1,2,4-triazole-3-thiol, with the CAS registry number 4343-75-3, has the systematic name of 4-amino-2,4-dihydro-3H-1,2,4-triazole-3-thione. And it is also called 4H-1,2,4-Triazole-3-thiol, 4-amino-. The molecular formula of the chemical is C2H4N4S.
The characteristics of 4-Amino-4H-1,2,4-triazole-3-thiol are as followings: (1)XLogP3-AA -0.8 ; (2)H-Bond Donor 2; (3)H-Bond Acceptor 2; (4)Rotatable Bond Count 0; (5)Tautomer Count 2; (6)Exact Mass 116.015667; (7)MonoIsotopic Mass 116.015667; (8)Topological Polar Surface Area 85.7; (9)Heavy Atom Count 7; (10)Formal Charge 0; (11)Complexity 119; (12)Isotope Atom Count 0; (13)Defined Atom StereoCenter Count 0; (14)Undefined Atom StereoCenter Count 0; (15)Defined Bond StereoCenter Count 0; (16)Undefined Bond StereoCenter Count 0; (17)Covalently-Bonded Unit Count 1.
Uses of 4-Amino-4H-1,2,4-triazole-3-thiol: It can react with 2-bromo-1-(4-nitro-phenyl)-ethanone to produce 6-(4-nitro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine. This reaction will need reagent methanol, the reaction time is 20 minutes with heating, and the yield is about 62%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C1=NNC(=S)N1N
(2)InChI: InChI=1S/C2H4N4S/c3-6-1-4-5-2(6)7/h1H,3H2,(H,5,7)
(3)InChIKey: DLLBXBCKFUPBJE-UHFFFAOYSA-N
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