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106461-41-0

Basic Information
CAS No.: 106461-41-0
Name: 2,4-DIHYDRO-4-[(4-(4-HYDROXYPHENYL)-1-PIPERAZINYL)PHENYL]-2-(1-METHYLPROPYL)-3H-1,2,4-TRIAZOLE-3-ONE
Article Data: 5
Molecular Structure:
Molecular Structure of 106461-41-0 (2,4-DIHYDRO-4-[(4-(4-HYDROXYPHENYL)-1-PIPERAZINYL)PHENYL]-2-(1-METHYLPROPYL)-3H-1,2,4-TRIAZOLE-3-ONE)
Formula: C22H27N5O2
Molecular Weight: 393.489
Synonyms: T 1330;Dhmt;Dihydro hydroxyphenyl piperazinyl phenyl methylpropyl triazole one;2,4,6-TRIMETHYLBENZYL BROMIDE;
EINECS: 434-820-9
Density: 1.25 g/cm3
Melting Point: 177-179°C
Boiling Point: 587.9 °C at 760 mmHg
Flash Point: 309.4 °C
Hazard Symbols: R48/22:Harmful: danger of serious damage to health by prolonged exposure if swallowed.; R50/53:Very toxic to aquatic orga
Risk Codes:  Xn:Harmful;
 Xn:Harmful;
PSA: 66.53000
LogP: 3.16720
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    2,4-DIHYDRO-4-[(4-(4-HYDROXYPHENYL)-1-PIPERAZINYL)PHENYL]-2-(1-METHYLPROPYL)-3H-1,2,4-TRIAZOLE-3-ONE

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Chemistry

Following is the structure of 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one (CAS NO.106461-41-0):
                               
Empirical Formula: C22H27N5O2
Molecular Weight: 393.4821 g/mol
Molar Refractivity: 113.95 cm3
Molar Volume: 313.2 cm3
Density: 1.25 g/cm3
Flash Point: 309.4 °C
Index of Refraction: 1.647 
Surface Tension: 51 dyne/cm
Enthalpy of Vaporization: 91.02 kJ/mol
Boiling Point: 587.9 °C at 760 mmHg
Vapour Pressure: 2.03E-14 mmHg at 25 °C
Product Categories of 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one (CAS NO.106461-41-0): Intermediates & Fine Chemicals; Pharmaceuticals
Appearance of 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one (CAS NO.106461-41-0): Light Grey Powder
SMILES: O=C1N(/N=C\N1c4ccc(N3CCN(c2ccc(O)cc2)CC3)cc4)C(C)CC
InChI: InChI=1/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
InChIKey: FFAQILVGBAELHN-UHFFFAOYAT

Uses

 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one (CAS NO.106461-41-0) can be used as an intermediate in the synthesis of Itraconazole .

Specification

 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one , its cas register number is 106461-41-0. It also can be called 2-(Butan-2-yl)-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-on ; 2-(Butan-2-yl)-4-{4-[4-(4-Hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one ; 2-sec-Butyl-4-{4-[4-(4-Hydroxyphenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one ; 2-sec-Butyl-4-{4-[4-(4-Hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one ; and 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)- .