2-((5-(((4-Bromophenyl)amino)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N'-((1E,2Z)-3-(4-isopropylphenyl)-2-methylallylidene)acetohydrazide
기본 정보
- CAS
444932-36-9- 표준 SMILES
CC(C=NNC(=O)CSc1nnc(CNc2ccc(Br)cc2)n1C)=Cc1ccc(C(C)C)cc1- InChIKey
HATQZIPSWTWWEP-UHFFFAOYSA-N- 분자식
- C25H29BrN6OS
- 평균 분자량
- 541.5 g/mol
이름 및 식별자
- 우선 이름
- 2-((5-(((4-Bromophenyl)amino)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N'-((1E,2Z)-3-(4-isopropylphenyl)-2-methylallylidene)acetohydrazide
- IUPAC
- 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
- 영어명
- 2-({5-[(4-bromoanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[3-(4-isopropylphenyl)-2-methyl-2-propenylidene]acetohydrazide
- 분자식
- C25H29BrN6OS
- 분자량
- 541.51
이름 및 동의어
2-((5-(((4-Bromophenyl)amino)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N'-((1E,2Z)-3-(4-isopropylphenyl)-2-methylallylidene)acetohydrazide444932-36-92-({5-[(4-bromoanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[3-(4-isopropylphenyl)-2-methyl-2-propenylidene]acetohydrazideAcetic acid, 2-[[5-[[(4-bromophenyl)amino]methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[2-methyl-3-[4-(1-methylethyl)phenyl]-2-propen-1-ylidene]hydrazide
데이터베이스 식별자
- CAS
444932-36-9
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 110 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 689
물리화학적 성질
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.83 · 11.83±0.46(Predicted)
관련 반응
0건
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