기본 정보
- CAS
344274-82-4- 표준 SMILES
O=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1- InChIKey
WDXXTHDTZIGUAR-UHFFFAOYSA-N- 분자식
- C23H18BrCl2N3OS2
- 평균 분자량
- 567.3 g/mol
- 단동위원소 질량
- 564.94517
이름 및 식별자
- 우선 이름
- 3-{[(4-bromobenzyl)sulfinyl]methyl}-5-[(2,6-dichlorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole
- IUPAC
- 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
- 영어명
- 3-([(4-BROMOBENZYL)SULFINYL]METHYL)-5-[(2,6-DICHLOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOLE
- 분자식
- C23H18BrCl2N3OS2
- 분자량
- 567.35
이름 및 동의어
344274-82-43-{[(4-bromobenzyl)sulfinyl]methyl}-5-[(2,6-dichlorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole3-{[(4-bromophenyl)methanesulfinyl]methyl}-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazoleSMR000169937MLS000325594MLS001385026CHEMBL1300502HMS2466M13AKOS0050977197H-532S3-(((4-Bromobenzyl)sulfinyl)methyl)-5-((2,6-dichlorobenzyl)thio)-4-phenyl-4H-1,2,4-triazole
이름 더 보기
3-([(4-BROMOBENZYL)SULFINYL]METHYL)-5-[(2,6-DICHLOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOLE4-BROMOBENZYL (5-[(2,6-DICHLOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYL SULFOXIDE4H-1,2,4-Triazole, 3-[[[(4-bromophenyl)methyl]sulfinyl]methyl]-5-[[(2,6-dichlorophenyl)methyl]thio]-4-phenyl-
데이터베이스 식별자
- CAS
344274-82-4- PubChem CID
- 3361127
- ChEMBL
CHEMBL1300502
물성
구조 계산 물성
- XLogP
- 6.1
- 극성 표면적
- 92.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 598
물리화학적 성질
- 끓는 점
- 768.3 · 768.3±70.0 °C(Predicted)
- 밀도
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.06 · -0.06±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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