기본 정보
- CAS
344275-21-4- 표준 SMILES
CCn1c(CS(=O)Cc2ccc(Br)cc2)nnc1SCc1ccc(C(F)(F)F)cc1- InChIKey
VPJHOCBQLSMDBC-UHFFFAOYSA-N- 분자식
- C20H19BrF3N3OS2
- 평균 분자량
- 518.4 g/mol
- 단동위원소 질량
- 517.0105
이름 및 식별자
- 우선 이름
- 3-{[(4-bromobenzyl)sulfinyl]methyl}-4-ethyl-5-{[4-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole
- IUPAC
- 3-[(4-bromophenyl)methylsulfinylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
- 영어명
- 3-([(4-BROMOBENZYL)SULFINYL]METHYL)-4-ETHYL-5-([4-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-4H-1,2,4-TRIAZOLE
- 분자식
- C20H19BrF3N3OS2
- 분자량
- 518.41
이름 및 동의어
344275-21-43-{[(4-bromophenyl)methanesulfinyl]methyl}-4-ethyl-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole3-{[(4-bromobenzyl)sulfinyl]methyl}-4-ethyl-5-{[4-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole3-[(4-bromophenyl)methylsulfinylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazoleAKOS0050978767H-540S3-([(4-BROMOBENZYL)SULFINYL]METHYL)-4-ETHYL-5-([4-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-4H-1,2,4-TRIAZOLE4-BROMOBENZYL (4-ETHYL-5-([4-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-4H-1,2,4-TRIAZOL-3-YL)METHYL SULFOXIDE4H-1,2,4-Triazole, 3-[[[(4-bromophenyl)methyl]sulfinyl]methyl]-4-ethyl-5-[[[4-(trifluoromethyl)phenyl]methyl]thio]-
데이터베이스 식별자
- CAS
344275-21-4- PubChem CID
- 1483516
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 92.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 556
물리화학적 성질
- 끓는 점
- 675.3 · 675.3±65.0 °C(Predicted)
- 밀도
- 1.53 · 1.53±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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