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
- 형식 전하
- 0
- 복잡도
- 313
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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