기본 정보
- CAS
957014-60-7- 표준 SMILES
CCn1c(SCc2cccc(OC)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F- InChIKey
GMBKQEKOVWKZMS-UHFFFAOYSA-N- 분자식
- C22H20F3N5OS
- 평균 분자량
- 459.5 g/mol
- 단동위원소 질량
- 459.13406594
이름 및 식별자
- 우선 이름
- 4-ethyl-3-[(3-methoxybenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
- IUPAC
- 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
- 영어명
- 3-[((4-ETHYL-5-[1-PHENYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-4-YL]-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)METHYL]PHENYL METHYL ETHER
- 분자식
- C22H20F3N5OS
- 분자량
- 459.49
이름 및 동의어
957014-60-74-ethyl-3-[(3-methoxybenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole4-ethyl-3-{[(3-methoxyphenyl)methyl]sulfanyl}-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazoleSMR000180177MLS000546979CHEMBL1601865REGID_for_CID_2768227HMS2409G11AKOS00507908511R-11454-Ethyl-3-((3-methoxybenzyl)thio)-5-(1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)-4H-1,2,4-triazole
이름 더 보기
4H-1,2,4-Triazole, 4-ethyl-3-[[(3-methoxyphenyl)methyl]thio]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3-[((4-ETHYL-5-[1-PHENYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-4-YL]-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)METHYL]PHENYL METHYL ETHER
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 83.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 594
물리화학적 성질
- 끓는 점
- 614.5 · 614.5±65.0 °C(Predicted)
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.05 · -0.05±0.10(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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