기본 정보
- CAS
860789-10-2- 표준 SMILES
Cc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl- InChIKey
MQGGCKLVAIOCQT-UHFFFAOYSA-N- 분자식
- C18H14ClF6N5O
- 평균 분자량
- 465.8 g/mol
- 단동위원소 질량
- 465.0791068
이름 및 식별자
- 우선 이름
- 4-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-methylamino]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
- IUPAC
- 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
- 영어명
- 4-[[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL](METHYL)AMINO]-5-METHYL-2-[3-(TRIFLUOROMETHYL)BENZYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE
- 분자식
- C18H14ClF6N5O
- 분자량
- 465.78
이름 및 동의어
860789-10-24-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-5-methyl-2-[3-(trifluoromethyl)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-one4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-methylamino]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-3-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-oneAKOS0050839111W-02243H-1,2,4-Triazol-3-one, 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-2,4-dihydro-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-
데이터베이스 식별자
- CAS
860789-10-2- PubChem CID
- 4356252
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 52 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 702
물리화학적 성질
- 끓는 점
- 449.7 · 449.7±55.0 °C(Predicted)
- 밀도
- 1.49 · 1.49±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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