(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
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기본 정보
- CAS
2001052-01-1- 표준 SMILES
C[C@H](C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F- InChIKey
SYSUFNUKZJVPBI-NOZJJQNGSA-N- 분자식
- C13H12F2N4O
- 평균 분자량
- 278.26 g/mol
- 단동위원소 질량
- 278.09791734
이름 및 식별자
- 우선 이름
- (2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
- IUPAC
- (2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
- 영어명
- 1H-1,2,4-Triazole-1-butanenitrile, β-(2,5-difluorophenyl)-β-hydroxy-α-methyl-, (αR,βR)-
- 분자식
- C13H12F2N4O
- 분자량
- 278.26
이름 및 동의어
2001052-01-1(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrileSCHEMBL3373997SYSUFNUKZJVPBI-NOZJJQNGSA-N(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyronitrileSavuconazole Impurity 67Essaconazole impurity 20Sulfone Isaconazole Impurity 28Isavuconazole Impurity-2 (Diastereomer-2)(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrileQ: What is (2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile Q: What is the CAS Number of (2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
데이터베이스 식별자
- CAS
2001052-01-1- PubChem CID
- 68617784
물성
구조 계산 물성보충 중
- XLogP
- 1.1
- 극성 표면적
- 74.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 388
물리화학적 성질
- 끓는 점
- 522.5 · 522.5±60.0 °C(Predicted)
- 밀도
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 10.95 · 10.95±0.29(Predicted)
관련 반응
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