ethyl 2-[(5-{[(4-fluorobenzoyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
기본 정보
- CAS
338962-50-8- 표준 SMILES
CCOC(=O)CSc1nnc(CNC(=O)c2ccc(F)cc2)n1-c1ccccc1- InChIKey
ULXHZJVSAGTCSX-UHFFFAOYSA-N- 분자식
- C20H19FN4O3S
- 평균 분자량
- 414.5 g/mol
이름 및 식별자
- 우선 이름
- ethyl 2-[(5-{[(4-fluorobenzoyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
- IUPAC
- ethyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
- 영어명
- Ethyl 2-[(5-([(4-fluorobenzoyl)amino]methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
- 분자식
- C20H19FN4O3S
- 분자량
- 414.45
이름 및 동의어
338962-50-8ethyl 2-[(5-{[(4-fluorobenzoyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetateethyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetateEthyl 2-((5-((4-fluorobenzamido)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetateAKOS0050953595M-533Sethyl 2-[(5-{[(4-fluorophenyl)formamido]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetateEthyl 2-[(5-([(4-fluorobenzoyl)amino]methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetateAcetic acid, 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, ethyl ester
데이터베이스 식별자
- CAS
338962-50-8
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 111 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 542
물리화학적 성질
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.68 · 12.68±0.46(Predicted)
관련 반응
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