기본 정보
- CAS
478042-33-0- 표준 SMILES
CSc1nnc(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1-c1cccc(C(F)(F)F)c1- InChIKey
SEVUIJLUKNYNIZ-UHFFFAOYSA-N- 분자식
- C21H20ClF3N4O2S2
- 평균 분자량
- 517 g/mol
- 단동위원소 질량
- 516.0668304
이름 및 식별자
- 우선 이름
- 5-{1-[(4-chlorophenyl)sulfonyl]-4-piperidinyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl methyl sulfide
- IUPAC
- 1-(4-chlorophenyl)sulfonyl-4-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidine
- 영어명
- 1-[(4-CHLOROPHENYL)SULFONYL]-4-(5-(METHYLSULFANYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]-4H-1,2,4-TRIAZOL-3-YL)PIPERIDINE
- 분자식
- C21H20ClF3N4O2S2
- 분자량
- 516.99
이름 및 동의어
478042-33-01-(4-chlorobenzenesulfonyl)-4-[5-(methylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]piperidine5-{1-[(4-chlorophenyl)sulfonyl]-4-piperidinyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl methyl sulfide1-(4-chlorophenyl)sulfonyl-4-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidineAKOS0050896253R-13011-((4-Chlorophenyl)sulfonyl)-4-(5-(methylthio)-4-(3-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)piperidinePiperidine, 1-[(4-chlorophenyl)sulfonyl]-4-[5-(methylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]-5-(1-[(4-CHLOROPHENYL)SULFONYL]-4-PIPERIDINYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]-4H-1,2,4-TRIAZOL-3-YL METHYL SULFIDE1-[(4-CHLOROPHENYL)SULFONYL]-4-(5-(METHYLSULFANYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]-4H-1,2,4-TRIAZOL-3-YL)PIPERIDINE
데이터베이스 식별자
- CAS
478042-33-0- PubChem CID
- 3783579
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 102 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 754
물리화학적 성질
- 끓는 점
- 653.4 · 653.4±65.0 °C(Predicted)
- 밀도
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.38 · 1.38±0.10(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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