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

HCID 4246597CAS 74853-07-9

기본 정보

표준 SMILES: COc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3)CC2)cc1
InChIKey: SEHQVBVJJRRRSG-UHFFFAOYSA-N
분자식: C19H21N5O2
평균 분자량: 351.4 g/mol
단동위원소 질량: 351.16952491

이름 및 식별자

우선 이름: 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
영어명: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one
분자식: C19H21N5O2
분자량: 351.4

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 60.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 26
형식 전하: 0
복잡도: 504

물리화학적 성질

녹는점: 270 · 270-277°C (dec.)
밀도: 1.3 · 1.30±0.1 g/cm3(Predicted)
증기압: 0 · 0-0Pa at 20-25℃
저장 조건: 2 · Sealed in dry,2-8°C
용해도: DMSO(약간 가열됨)
물리적 상태: Solid:particulate/powder
산도 계수 (pKa): 10.16 · 10.16±0.20(Predicted)
LogP: 2.3 at · 2.3 at pH7

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도4-{[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.