4-Amino-3-hydrazino-1,2,4-triazol-5-thiol

Details:

1. Introduction of 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol

The 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol, with its CAS NO 1750-12-5, is a kind of White to beige powder. It has synonyms of 1,2,4-Triazolidin-3-one,4-amino-5-thioxo-, hydrazone (9CI);4H-1,2,4-Triazole-3-thiol, 4-amino-5-hydrazino-(6CI,7CI);D2-1,2,4-Triazoline-5-thione,4-amino-3-hydrazino- (8CI);4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole and 4-Amino-3-hydrazino-5-thio-1,2,4-triazole.
 

2. Properties of 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol

(1) ACD/LogP: -1.226   (2) # of Rule of 5 Violations: 1
(3) ACD/LogD (pH 5.5): -1.23  (4) ACD/LogD (pH 7.4): -1.23
(5) ACD/BCF (pH 5.5): 1.00  (6) ACD/BCF (pH 7.4): 1.00
(7) ACD/KOC (pH 5.5): 5.13  (8) ACD/KOC (pH 7.4): 5.13
(9) #H bond acceptors: 6  (10) #H bond donors: 6
(11) #Freely Rotating Bonds: 2  (12) Polar Surface Area: 123.79  2
(13) Index of Refraction: 2.094  (14) Molar Refractivity: 33.481 cm3
(15) Molar Volume: 63.163 cm3   (16) Polarizability: 13.273 10-24cm3
(17) Surface Tension: 130.037002563477 dyne/cm  (18) Density: 2.314 g/cm3
(19) Flash Point: 120.096 °C  (20) Enthalpy of Vaporization: 51.339 kJ/mol
(21) Boiling Point: 274.967 °C at 760 mmHg  (22) Vapour Pressure: 0.00499999988824129 mmHg at 25°C
 

3. Structure descriptors of 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol

SMILES:S=C1N(N)C(=N/N1)\NN

Std. InChI:InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)

Std. InChIKey:RDIMQHBOTMWMJA-UHFFFAOYSA-N