기본 정보
- CAS
338759-64-1- 표준 SMILES
CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(-c2ccccc2)n1- InChIKey
GSEQHIALOGMVHP-UHFFFAOYSA-N- 분자식
- C21H17F3N4S2
- 평균 분자량
- 446.5 g/mol
- 단동위원소 질량
- 446.08467339
이름 및 식별자
- 우선 이름
- 4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole
- IUPAC
- 4-[4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenyl-1,3-thiazole
- 영어명
- 4-ETHYL-3-(2-PHENYL-1,3-THIAZOL-4-YL)-5-([3-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-4H-1,2,4-TRIAZOLE
- 분자식
- C21H17F3N4S2
- 분자량
- 446.51
이름 및 동의어
338759-64-14-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole4-[4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenyl-1,3-thiazoleSCHEMBL13856817GSEQHIALOGMVHP-UHFFFAOYSA-NAKOS0050922555G-321S4-ETHYL-5-(2-PHENYL-1,3-THIAZOL-4-YL)-4H-1,2,4-TRIAZOL-3-YL 3-(TRIFLUOROMETHYL)BENZYL SULFIDE4-ETHYL-3-(2-PHENYL-1,3-THIAZOL-4-YL)-5-([3-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-4H-1,2,4-TRIAZOLE4H-1,2,4-Triazole, 4-ethyl-3-(2-phenyl-4-thiazolyl)-5-[[[3-(trifluoromethyl)phenyl]methyl]thio]-
데이터베이스 식별자
- CAS
338759-64-1- PubChem CID
- 4441415
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 97.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 547
물리화학적 성질
- 끓는 점
- 597.9 · 597.9±60.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.39 · -0.39±0.10(Predicted)
화학 및 산업
공급사3 곳
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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