기본 정보
- CAS
860786-17-0- 표준 SMILES
COc1ccc(Cn2nc(C)n(N(C)c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1- InChIKey
GMWWBRXPQWGXAF-UHFFFAOYSA-N- 분자식
- C18H17ClF3N5O2
- 평균 분자량
- 427.8 g/mol
이름 및 식별자
- 우선 이름
- 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-(4-methoxybenzyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
- 영어명
- 4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-(4-methoxybenzyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- 분자식
- C18H17ClF3N5O2
- 분자량
- 427.81
이름 및 동의어
860786-17-04-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-(4-methoxybenzyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-1-[(4-methoxyphenyl)methyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-oneSMR000126227MLS000541369CHEMBL1343232HMS2342K04AKOS00508139512T-02184-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)(methyl)amino)-2-(4-methoxybenzyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-2,4-dihydro-2-[(4-methoxyphenyl)methyl]-5-methyl-
데이터베이스 식별자
- CAS
860786-17-0- ChEMBL
CHEMBL1343232
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 61.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 627
물리화학적 성질
- 끓는 점
- 482.5 · 482.5±55.0 °C(Predicted)
- 밀도
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.72 · 1.72±0.10(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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