기본 정보
- CAS
956200-81-0- 표준 SMILES
C=CCn1c(SCCCCOc2ccccc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1- InChIKey
GLGKLVMZAAHACT-UHFFFAOYSA-N- 분자식
- C23H23F3N6OS2
- 평균 분자량
- 520.6 g/mol
이름 및 식별자
- 우선 이름
- 4-allyl-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-[(4-phenoxybutyl)sulfanyl]-4H-1,2,4-triazole
- IUPAC
- 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[5-(4-phenoxybutylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]-1,3-thiazole
- 영어명
- 4-Allyl-3-(2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl)-5-[(4-phenoxybutyl)sulfanyl]-4H-1,2,4-triazole
- 분자식
- C23H23F3N6OS2
- 분자량
- 520.59
이름 및 동의어
956200-81-04-allyl-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-[(4-phenoxybutyl)sulfanyl]-4H-1,2,4-triazole2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[5-(4-phenoxybutylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]-1,3-thiazole3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-[(4-phenoxybutyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazoleAKOS0050968045W-08774-(4-Allyl-5-((4-phenoxybutyl)thio)-4H-1,2,4-triazol-3-yl)-2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)thiazole4-Allyl-3-(2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl)-5-[(4-phenoxybutyl)sulfanyl]-4H-1,2,4-triazole4H-1,2,4-Triazole, 3-[2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-thiazolyl]-5-[(4-phenoxybutyl)thio]-4-(2-propen-1-yl)-
데이터베이스 식별자
- CAS
956200-81-0
물성
구조 계산 물성
- XLogP
- 5.7
- 극성 표면적
- 124 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 672
물리화학적 성질
- 끓는 점
- 683.2 · 683.2±65.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.61 · -0.61±0.10(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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