기본 정보
- CAS
1421919-78-9- 표준 SMILES
O=C(/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1- InChIKey
JCHAWRDHMUSLMM-OWOJBTEDSA-N- 분자식
- C16H10F8N4O
- 평균 분자량
- 426.26 g/mol
- 단동위원소 질량
- 426.07268625
이름 및 식별자
- 우선 이름
- (2e)-3-{3-[3,5-Bis(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}-1-(3,3-Difluoroazetidin-1-Yl)prop-2-En-1-One
- IUPAC
- (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
이름 및 동의어
1421919-75-6(2e)-3-{3-[3,5-Bis(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}-1-(3,3-Difluoroazetidin-1-Yl)prop-2-En-1-One(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-oneC16H10F8N4O(Z)-3-(3-(3,5-bis(trifluoroMethyl)phenyl)-1H-1,2,4-triazol-1-yl)-1-(3,3-SCHEMBL14678596JCHAWRDHMUSLMM-OWOJBTEDSA-NBDBM705293DTXSID501381955US20240376114, Compound 4AS-72911T6074
이름 더 보기
Q27461879(2E)-3-[3-[3,5-Bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl]-1-(3,3-difluoro-1-azetidinyl)-2-propen-1-one(E)-3-(3-(3,5- bis(trifluoromethyl)phenyl)-1H-1,2,4- triazol-1-yl)-1-(3,3-difluoroazetidin-1- yl)prop-2-en-1-one1421919-78-93-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
데이터베이스 식별자
- CAS
1421919-78-9- PubChem CID
- 71493501
- DTXSID
DTXSID501381955
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 51 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 620
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