기본 정보
- CAS
956752-33-3- 표준 SMILES
C=CCn1c(SC2CCCC2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1- InChIKey
GYDSZTRUTNJHHW-UHFFFAOYSA-N- 분자식
- C18H19F3N6S2
- 평균 분자량
- 440.5 g/mol
- 단동위원소 질량
- 440.10647146
이름 및 식별자
- 우선 이름
- 4-allyl-3-(cyclopentylsulfanyl)-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole
- IUPAC
- 4-(5-cyclopentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
- 영어명
- 4-ALLYL-3-(CYCLOPENTYLSULFANYL)-5-(2-[3-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-THIAZOL-4-YL)-4H-1,2,4-TRIAZOLE
- 분자식
- C18H19F3N6S2
- 분자량
- 440.51
이름 및 동의어
956752-33-33-(cyclopentylsulfanyl)-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazole4-allyl-3-(cyclopentylsulfanyl)-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole4-(5-cyclopentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazoleAKOS0051064219W-08614-ALLYL-3-(CYCLOPENTYLSULFANYL)-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-(cyclopentylthio)-5-[2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-thiazolyl]-4-(2-propen-1-yl)-
데이터베이스 식별자
- CAS
956752-33-3- PubChem CID
- 3382904
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 115 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 576
물리화학적 성질
- 끓는 점
- 607.8 · 607.8±65.0 °C(Predicted)
- 밀도
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.58 · -0.58±0.10(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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