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2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one

2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one structure

CAS No:
252964-68-4
Formula:
C23H29N5O2
Chemical Name:
2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
Synonyms:
3H-1,2,4-Triazol-3-one,2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-;2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one;2-Butan-2-yl-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

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2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one Basic Attributes

Molecular Weight：

407.51

Exact Mass：

407.51

EC Number：

607-685-0

Characteristics

PSA：

55.53000

XLogP3：

3.47020

Density：

1.20±0.1 g/cm3

Melting Point：

189-191 °C

Boiling Point：

572.4±60.0 °C(Predicted)

Flash Point：

300ºC

Refractive Index：

1.622

Vapor Pressure：

4.12E-13mmHg at 25°C

PKA：

6.57±0.40

Safety Information

GHS Classification：

|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one Use and Manufacturing

An intermediate of Itraconazole.

Computed Properties

Molecular Weight:407.5
XLogP3:4.1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:6
Exact Mass:407.23212518
Monoisotopic Mass:407.23212518
Topological Polar Surface Area:51.6
Heavy Atom Count:30
Complexity:590
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties

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