2-(2,4-Difluorophenyl)-3-mercapto-1-(1H-1,2,4-triazol-1-yl)-2-butanol

HCID 192264CAS 135272-34-3

기본 정보

표준 SMILES
C[C@@H](S)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey
XAIWELGWMZINMU-PRHODGIISA-N
분자식
C12H13F2N3OS
평균 분자량
285.32 g/mol
단동위원소 질량
285.07473948

개요

an optically active antifungal azole; RN given refers to the (R-(R*,R*))-isomer; structure given in first source

이름 및 식별자

우선 이름
2-(2,4-Difluorophenyl)-3-mercapto-1-(1H-1,2,4-triazol-1-yl)-2-butanol
IUPAC
(2R,3R)-2-(2,4-difluorophenyl)-3-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
영어명
2-(2,4-Difluorophenyl)-3-mercapto-1-(1H-1,2,4-triazol-1-yl)-2-butanol
분자식
C12H13F2N3OS
분자량
285.31

이름 및 동의어

Dfpmtb135272-34-32-(2,4-Difluorophenyl)-3-mercapto-1-(1H-1,2,4-triazol-1-yl)-2-butanolRefChem:83923(2R,3R)-2-(2,4-difluorophenyl)-3-mercapto-1-(1H-1,2,4-triazol-1-yl)-2-butanol(2R,3R)-2-(2,4-difluorophenyl)-3-mercapto-1-[1H-1,2,4-triazol-1-yl]-2-butanol(2r,3r)-2-(2,4-difluorophenyl)-3-sulfanyl-1-(1h-1,2,4-triazol-1-yl)butan-2-olSCHEMBL9012802SCHEMBL31366342DTXSID00928937XAIWELGWMZINMU-PRHODGIISA-N2-(2,4-Difluorophenyl)-3-sulfanyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
이름 더 보기
1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-[(1R)-1-mercaptoethyl]-, (αR)-
(2R, 3R)-2-(2,4-difluorophenyl )-3-mercapto-1-(1-H-1,2,4-triazol-1-yl)-2-butanol(2R,3R)-2-(2,4-difluorophenyl)-3-mercapto1-[1H-1,2,4-triazol-1-yl]-2-butanol(2R,3R)-2-(2,4-Difluorophenyl)-3-Sulfanyl-1-(1,2,4-Triazol-1-ylButan-2-Ol

데이터베이스 식별자

CAS
135272-34-3
PubChem CID
192264
DTXSID
DTXSID00928937

물성

구조 계산 물성

XLogP
1.4
극성 표면적
51.9 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
6
회전 가능 결합 수
4
무거운 원자 수
19

물리화학적 성질

끓는 점
451.75 · 451.750±55.00 °C(Press: 760.00 Torr)(predicted)
밀도
1.39 · 1.390±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa)
9.797 · 9.797±0.10(predicted)

화학 및 산업

공급사1 곳

CHEMICAL LAND21[email protected]

관련 반응

11건

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