3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-methyl- supplier

Name
4-AMINO-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL
EINECS
CAS No. 20939-15-5
Article Data20
CAS DataBase
Density 1.69 g/cm³
Solubility
Melting Point 202-205°C
Formula C₃H₆N₄S
Boiling Point 196.2 °C at 760 mmHg
Molecular Weight 130.173
Flash Point 72.4 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms 4H-1,2,4-Triazole-3-thiol,4-amino-5-methyl- (7CI,8CI);3-Methyl-4-amino-1,2,4-triazoline-5-thione;3-Methyl-4-amino-s-triazole-5-thiol;3-Methyl-4-amino-5-mercapto-1,2,4-triazole;4-Amino-2,4-dihydro-5-methyl-3H-1,2,4-triazole-3-thione;4-Amino-3-Methyl-5-mercapto-1,2,4-triazole;4-Amino-3-mercapto-5-methyl-1,2,4-triazole;4-Amino-3-methanyl-1H-1,2,4-triazole-5(4H)-thione;4-Amino-3-methyl-1,2,4-triazole-5-thione;4-Amino-3-methyl-1,2,4-D2-triazoline-5-thione;4-Amino-3-methyl-5-mercapto-1,2,4-triazoline;4-Amino-3-methyl-5-mercapto-s-triazole;4-Amino-3-methyl-5-thione-1,2,4-triazole;4-Amino-5-mercapto-3-methyl-1,2,4-triazole;4-Amino-5-mercapto-3-methyl-s-triazole;4-Amino-5-methyl-1,2,4-triazole-3-thione;4-Amino-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;4-Amino-5-methyl-2H-1,2,4-triazole-3(4H)-thione;4-Amino-5-methyl-3-mercapto-1,2,4-triazole;NSC 527797;4-Amino-5-methyl-4H-1,2,4-triazole-3-thiol;
PSA 95.53000
LogP 0.17020

3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-methyl- Specification

The 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-methyl-, with CAS registry number 20939-15-5, belongs to the following product category: Thiol. It has the systematic name of 4-amino-5-methyl-4H-1,2,4-triazole-3-thiol. And the chemical formula of this chemical is C₃H₆N₄S.

Physical properties of 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-methyl-: (1)ACD/LogP: -1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.69; (4)ACD/LogD (pH 7.4): -1.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.87; (8)ACD/KOC (pH 7.4): 2.83; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.17 Å²; (13)Index of Refraction: 1.803; (14)Molar Refractivity: 32.93 cm³; (15)Molar Volume: 76.7 cm³; (16)Polarizability: 13.05×10^-24cm³; (17)Surface Tension: 64.3 dyne/cm; (18)Density: 1.69 g/cm³; (19)Flash Point: 72.4 °C; (20)Enthalpy of Vaporization: 43.24 kJ/mol; (21)Boiling Point: 196.2 °C at 760 mmHg; (22)Vapour Pressure: 0.404 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-acetyl-dithiocarbazic acid ; potassium-salt. This reaction will need reagent 80% hydrazine. The reaction time is 4 hour(s) with reaction temperature of 140 - 160 ℃. The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
The 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-methyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(N)\C(=N/N1)C
(2)InChI: InChI=1/C3H6N4S/c1-2-5-6-3(8)7(2)4/h4H2,1H3,(H,6,8)
(3)InChIKey: KBKNKJFPVHUXCW-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C3H6N4S/c1-2-5-6-3(8)7(2)4/h4H2,1H3,(H,6,8)
(5)Std. InChIKey: KBKNKJFPVHUXCW-UHFFFAOYSA-N

Product Name

4-AMINO-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL

3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-methyl- Specification

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