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1H-Pyrazole-4-carbonitrile,5-amino-3-(methylthio)-1-phenyl-

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Name

1H-Pyrazole-4-carbonitrile,5-amino-3-(methylthio)-1-phenyl-

EINECS
CAS No. 59334-11-1 Density 1.31 g/cm3
Solubility Melting Point
Formula C11H10N4S Boiling Point 454.1 °C at 760 mmHg
Molecular Weight 230.29 Flash Point 228.4 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 59334-11-1 (1H-Pyrazole-4-carbonitrile,5-amino-3-(methylthio)-1-phenyl-) Hazard Symbols
Synonyms

5-Amino-3-(methylthio)-1-phenyl-1H-pyrazole-4-carbonitrile;5-Amino-3-methylthio-1-phenylpyrazole-4-carbonitrile;

 

1H-Pyrazole-4-carbonitrile,5-amino-3-(methylthio)-1-phenyl- Specification

The 1H-Pyrazole-4-carbonitrile,5-amino-3-(methylthio)-1-phenyl-, with the CAS registry number 59334-11-1, is also known as 5-Amino-3-methylthio-1-phenylpyrazole-4-carbonitrile. This chemical's molecular formula is C11H10N4S and molecular weight is 230.29. What's more, its systematic name is 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile.

Physical properties of 1H-Pyrazole-4-carbonitrile,5-amino-3-(methylthio)-1-phenyl- are: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 70.15 Å2; (7)Index of Refraction: 1.684; (8)Molar Refractivity: 66.6 cm3; (9)Molar Volume: 175.3 cm3; (10)Polarizability: 26.4×10-24cm3; (11)Surface Tension: 55.9 dyne/cm; (12)Density: 1.31 g/cm3; (13)Flash Point: 228.4 °C; (14)Enthalpy of Vaporization: 71.36 kJ/mol; (15)Boiling Point: 454.1 °C at 760 mmHg; (16)Vapour Pressure: 1.96E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2c(SC)nn(c1ccccc1)c2N
(2)Std. InChI: InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3
(3)Std. InChIKey: IIOQJYJHSDCILE-UHFFFAOYSA-N

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