4-allyl-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole
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기본 정보
- CAS
956755-10-5- 표준 SMILES
C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1- InChIKey
ZVZCWESYHOBMSR-UHFFFAOYSA-N- 분자식
- C21H16F6N6S2
- 평균 분자량
- 530.5 g/mol
- 단동위원소 질량
- 530.07820586
이름 및 식별자
- 우선 이름
- 4-allyl-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole
- IUPAC
- 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-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-([3-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-4H-1,2,4-TRIAZOLE
- 분자식
- C21H16F6N6S2
- 분자량
- 530.51
이름 및 동의어
956755-10-53-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4-(prop-2-en-1-yl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole4-allyl-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazoleSMR0001262782-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazoleMLS000541420MLS001385045CHEMBL1539527HMS2336H08AKOS0051023288W-08134-ALLYL-5-(2-[3-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-THIAZOL-4-YL)-4H-1,2,4-TRIAZOL-3-YL 3-(TRIFLUOROMETHYL)BENZYL SULFIDE
이름 더 보기
4-ALLYL-3-(2-[3-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-THIAZOL-4-YL)-5-([3-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-4H-1,2,4-TRIAZOLE4H-1,2,4-Triazole, 3-[2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-thiazolyl]-4-(2-propen-1-yl)-5-[[[3-(trifluoromethyl)phenyl]methyl]thio]-
물성
구조 계산 물성보충 중
- XLogP
- 5.7
- 극성 표면적
- 115 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 727
물리화학적 성질
- 끓는 점
- 625.2 · 625.2±65.0 °C(Predicted)
- 밀도
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.84 · -0.84±0.10(Predicted)
관련 반응
0건
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