기본 정보
- CAS
860789-14-6- 표준 SMILES
Cc1cccc(C)c1-n1c(C)nn(-c2ncc(C(F)(F)F)cc2Cl)c1=O- InChIKey
DGLMMDGSMPMCFJ-UHFFFAOYSA-N- 분자식
- C17H14ClF3N4O
- 평균 분자량
- 382.8 g/mol
이름 및 식별자
- 우선 이름
- 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one
- 영어명
- 2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- 분자식
- C17H14ClF3N4O
- 분자량
- 382.77
이름 및 동의어
860789-14-62-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2,6-dimethylphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-oneMLS000763877CHEMBL1444011HMS2734N07AKOS005083930SMR0003365031W-02302-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-2,4-dihydro-5-methyl-
데이터베이스 식별자
- CAS
860789-14-6- ChEMBL
CHEMBL1444011
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 48.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 575
물리화학적 성질
- 끓는 점
- 428.6 · 428.6±55.0 °C(Predicted)
- 밀도
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.46 · 0.46±0.20(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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