2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one supplier

Name
2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
EINECS
CAS No. 54346-18-8
Article Data18
CAS DataBase
Density 1.688 g/cm³
Solubility
Melting Point
Formula C₆H₆N₄OS
Boiling Point
Molecular Weight 182.206
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Pyrazolo[1,5-a]-1,3,5-triazin-4(3H)-one, 2-(methylthio)-;
PSA 88.35000
LogP 0.13950

2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one Specification

The 2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one, with the CAS registry number 54346-18-8, is also known as Pyrazolo[1,5-a]-1,3,5-triazin-4(3H)-one, 2-(methylthio)-. This chemical's molecular formula is C₆H₆N₄OS and molecular weight is 182.21. What's more, its systematic name is 2-(Methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one.

Physical properties of 2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one are: (1)ACD/LogP: 0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 20; (6)ACD/KOC (pH 7.4): 20; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 84.58 Å²; (11)Index of Refraction: 1.813; (12)Molar Refractivity: 46.691 cm³; (13)Molar Volume: 107.918 cm³; (14)Polarizability: 18.51×10^-24cm³; (15)Surface Tension: 74.892 dyne/cm Density: 1.688 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CSC1=NC(=O)N2C(=N1)C=CN2
(2)InChI: InChI=1S/C6H6N4OS/c1-12-5-8-4-2-3-7-10(4)6(11)9-5/h2-3,7H,1H3
(3)InChIKey: OJEADPQRWAHJNX-UHFFFAOYSA-N

Product Name

2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one

2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one Specification

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