2,4-Dihydro-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-3H-1,2,4-triazol-3-one

HCID 4246597

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Basic information

CAS: 74853-07-9
Standard SMILES: COc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3)CC2)cc1
InChIKey: SEHQVBVJJRRRSG-UHFFFAOYSA-N
Molecular formula: C19H21N5O2
Average molar mass: 351.4 g/mol
Monoisotopic mass: 351.16952491

Names & identifiers

Preferred name: 2,4-Dihydro-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-3H-1,2,4-triazol-3-one
IUPAC: 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
English name: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one
Molecular formula: C19H21N5O2
Molecular weight: 351.4

Names & synonyms

74853-07-92,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-oneEINECS 278-009-62,4-Dihydro-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-3H-1,2,4-triazol-3-oneDTXSID60225818RefChem:443606DTXCID90148309278-009-64-(4-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)PHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-oneC19H21N5O2

Show more names

Posaconazole inter-5Posazonazole Intermediate 52,4-Dihydro-4-[4-[4-(4-methoxyphenyPosaconazole Methoxy Triazole Impurity4-(4-(4-(4-Methoxyphenyl)piperazin-1-yl)phenyl)-4H-1,2,4-triazol-3-ol4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-1H-1,2,4-triazol-5-one4-[4-[4-(4-Methoxyphenyl)piperazino]phenyl]-3,4-dihydro-2H-1,2,4-triazole-3-one

MFCD029566064-(4-(4-(4-Methoxy-phenyl)-piperazin-1-yl)-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one4-{[4-(4-Methyloxyphenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-oneItraconazole Methoxy Triazolone Impurity4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one2,4-dihydro-4-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}-3H-1,2,4-triazol-3-one4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Database identifiers

CAS: 74853-07-9
PubChem CID: 4246597
DTXSID: DTXSID60225818
UNII: 69BLQ3QLT8
EC Number: 278-009-6
Nikkaji: J304.984A

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 60.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 504

Physicochemical properties

Melting point: 270 · 270-277°C (dec.)
Density: 1.3 · 1.30±0.1 g/cm3(Predicted)
vapor pressure: 0 · 0-0Pa at 20-25℃
storage temp.: 2 · Sealed in dry,2-8°C
solubility: DMSO (Slightly, Heated)
form: Solid:particulate/powder
pka: 10.16 · 10.16±0.20(Predicted)
LogP: 2.3 at · 2.3 at pH7
FDA UNII: 69 BLQ3QLT8 · 69BLQ3QLT8
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 16-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22535

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
REACH Registrations: Inactive
Precautionary statements: P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications

Uses4-{[4-(4-Methyloxyphenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-one, is an intermediate for the synthesis of Itraconazole (I937500), an Antifungal.