2-({5-[(2,6-dimethylanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,5-dimethylphenyl)acetamide
기본 정보
- CAS
332949-04-9- 표준 SMILES
Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1- InChIKey
UROQDMPOMGXLPL-UHFFFAOYSA-N- 분자식
- C22H27N5OS
- 평균 분자량
- 409.5 g/mol
이름 및 식별자
- 우선 이름
- 2-({5-[(2,6-dimethylanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,5-dimethylphenyl)acetamide
- IUPAC
- 2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
- 영어명
- 2-({5-[(2,6-dimethylanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,5-dimethylphenyl)acetamide
- 분자식
- C22H27N5OS
- 분자량
- 409.54768
이름 및 동의어
CHEMBL2336497Oprea1_160242Oprea1_850102BDBM50430907AKOS000587712ST50259406AG-690/407512062-({5-[(2,6-dimethylanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,5-dimethylphenyl)acetamide2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamideN-(2,5-dimethylphenyl)-2-(5-{[(2,6-dimethylphenyl)amino]methyl}-4-methyl(1,2,4 -triazol-3-ylthio))acetamide
데이터베이스 식별자
- CAS
332949-04-9- ChEMBL
CHEMBL2336497
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 97.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 525
관련 반응
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