1,2,4-Triazolidin-3-one,4-pentyl-5-thioxo- supplier

Name
5-MERCAPTO-4-PENTYL-4H-1,2,4-TRIAZOL-3-OL
EINECS
CAS No. 117987-05-0
Density 1.24 g/cm³
Solubility
Melting Point 146-149 °C
Formula C₇H₁₃N₃OS
Boiling Point 370.3 °C at 760 mmHg
Molecular Weight 187.266
Flash Point 177.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Bicarbamimide,N-pentyl-1-thio- (6CI);
PSA 89.74000
LogP 1.46260

1,2,4-Triazolidin-3-one,4-pentyl-5-thioxo- Specification

The 1, 2, 4-Triazolidin-3-one, 4-pentyl-5-thioxo-, with the CAS registry number of 117987-05-0, is also known as 4-Pentyl-5-sulfanyl-4H-1, 2, 4-triazol-3-ol. This chemical's molecular formula is C₇H₁₃N₃OS and molecular weight is 187.26. What's more, its systematic name is called 4-Pentyl-5-thioxo-1, 2, 4-triazolidin-3-one.

Physical properties about 1, 2, 4-Triazolidin-3-one, 4-pentyl-5-thioxo- are: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 2.42; (6)ACD/BCF (pH 7.4): 2.19; (7)ACD/KOC (pH 5.5): 65.56; (8)ACD/KOC (pH 7.4): 59.34; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.88 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 50.82 cm³; (15)Molar Volume: 150.4 cm³; (16)Surface Tension: 58.1 dyne/cm; (17)Density: 1.24 g/cm³; (18)Flash Point: 177.8 °C; (19)Enthalpy of Vaporization: 64.14 kJ/mol; (20)Boiling Point: 370.3 °C at 760 mmHg; (21)Vapour Pressure: 5.24E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1NNC(=S)N1CCCCC
(2) InChI: InChI=1/C7H13N3OS/c1-2-3-4-5-10-6(11)8-9-7(10)12/h2-5H2,1H3,(H,8,11)(H,9,12)
(3) InChIKey: ZQEYBERLQAZZPC-UHFFFAOYAI

Product Name

5-MERCAPTO-4-PENTYL-4H-1,2,4-TRIAZOL-3-OL

1,2,4-Triazolidin-3-one,4-pentyl-5-thioxo- Specification

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