기본 정보
- CAS
956754-74-8- 표준 SMILES
Cc1ccc(C)c(CSc2nnc(-c3csc(-n4nc(C)cc4C(F)(F)F)n3)n2C)c1- InChIKey
UBGYNBNLDAJIKJ-UHFFFAOYSA-N- 분자식
- C20H19F3N6S2
- 평균 분자량
- 464.5 g/mol
이름 및 식별자
- 우선 이름
- 3-[(2,5-dimethylbenzyl)sulfanyl]-4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole
- IUPAC
- 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
- 영어명
- 2,5-Dimethylbenzyl 4-methyl-5-(2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl)-4H-1,2,4-triazol-3-yl sulfide
- 분자식
- C20H19F3N6S2
- 분자량
- 464.53
이름 및 동의어
956754-74-83-[(2,5-dimethylbenzyl)sulfanyl]-4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole3-{[(2,5-dimethylphenyl)methyl]sulfanyl}-4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazoleAKOS0051065149X-08182,5-Dimethylbenzyl 4-methyl-5-(2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl)-4H-1,2,4-triazol-3-yl sulfide3-[(2,5-DIMETHYLBENZYL)SULFANYL]-4-METHYL-5-(2-[3-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-THIAZOL-4-YL)-4H-1,2,4-TRIAZOLE4H-1,2,4-Triazole, 3-[[(2,5-dimethylphenyl)methyl]thio]-4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-thiazolyl]-
데이터베이스 식별자
- CAS
956754-74-8
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 115 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 614
물리화학적 성질
- 끓는 점
- 637.8 · 637.8±65.0 °C(Predicted)
- 밀도
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.57 · -0.57±0.10(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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